ITCMDBv1
IngredientID 27021

N-[(1s)-1-(benzyl)-2-[[(1s)-1-(benzyl)-2-hydroxy-ethyl]amino]-2-keto-ethyl]benzamide

C25H26N2O3

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 7Ingredient: 1Target: 8Links: 17
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27021
Core Entity Id
33224
Source Entity Count
1
Preferred Name
N-[(1s)-1-(benzyl)-2-[[(1s)-1-(benzyl)-2-hydroxy-ethyl]amino]-2-keto-ethyl]benzamide
Name En
Pubchem Id
185904
Smiles Canonical
C1=CC=C(C=C1)CC(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Molecular Formula
C25H26N2O3
Molecular Weight
402.4940
Inchikey
KSVKECXWDNCRTM-GOTSBHOMSA-N
Inchi
InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1
Isomeric Smiles
C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Cas Id
58115-31-4
Ob Score
45.7580
Mol Logp
2.7475
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
9
Drug Likeness
0.5150
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
N-[(1S)-1-(Benzyl)-2-[[(1S)-1-(Benzyl)-2-Hydroxy-Ethyl]Amino]-2-Keto-Ethyl]Benzamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-[(1S)-1-(benzyl)-2-[[(1S)-1-(benzyl)-2-hydroxy-ethyl]amino]-2-keto-ethyl]benzamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-[(1s)-1-(benzyl)-2-[[(1s)-1-(benzyl)-2-hydroxy-ethyl]amino]-2-keto-ethyl]benzamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-[(1s)-1-(benzyl)-2-[[(1s)-1-(benzyl)-2-hydroxy-ethyl]amino]-2-keto-ethyl]benzamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
58115-31-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
58115-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Aurantiamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Aurantiamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL475827
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL475827
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90893261
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90893261
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2909
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2909
Role
alias
Source
HERB_v2
Preferred
No
Name
N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-benzoylphenylalanylphenylalaninol
Role
alias
Source
HERB_v2
Preferred
No
Name
N-benzoylphenylalanylphenylalaninol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4372161
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4372161
Role
alias
Source
itcmdb_public
Preferred
No
Name
TMC-58B
Role
alias
Source
HERB_v2
Preferred
No
Name
TMC-58B
Role
alias
Source
itcmdb_public
Preferred
No
Name
aurantiamide;N-[(1S)-1-(benzyl)-2-[[(1S)-1-(benzyl)-2-hydroxy-ethyl]amino]-2-keto-ethyl]benzamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-[(1S)-2-[[(1S)-1-(hydroxymethyl)-2-phenylethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]benzamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(2S)-1-[[(2S)-1-hydroxy-3-phenyl-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]benzamide
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

58115-31-4AurantiamideCHEMBL475827DTXSID90893261HY-N2909N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamideN-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamideN-benzoylphenylalanylphenylalaninolSCHEMBL4372161TMC-58Baurantiamide;N-[(1S)-1-(benzyl)-2-[[(1S)-1-(benzyl)-2-hydroxy-ethyl]amino]-2-keto-ethyl]benzamideN-[(1S)-2-[[(1S)-1-(hydroxymethyl)-2-phenylethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]benzamideN-[(2S)-1-[[(2S)-1-hydroxy-3-phenyl-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]benzamide

Cross References

Trusted external identifiers retained for this final record.

Cas
58115-31-4
Herb
HBIN036211HBIN017354
Tcmid
2632332804
Tcmsp
MOL010578
Sym Map
SMIT11605
Pub Chem
185904
Tcmbank
TCMBANKIN058332
Etcm Ingredient
N-[(1S)-1-(benzyl)-2-[[(1S)-1-(benzyl)-2-hydroxy-ethyl]amino]-2-keto-ethyl]benzamide
Itcmdb Generated
ITX-INGREDIENT-5AD56B67BAF6

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1
Mol Wt
402.4940000000001
Cas Id
58115-31-4
Smiles
C1=CC=C(C=C1)CC(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Mol Log P
2.747500000000001
Version
v1,v2
In Ch Ikey
KSVKECXWDNCRTM-GOTSBHOMSA-N
Ob Score
45.75845.75831251
Suppress
0
Num Hdonors
3
Drug Likeness
0.515
Num Hacceptors
3
Isomeric Smiles
C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Molecule Weight
402.53
Canonical Smiles
C1=CC=C(C=C1)CC(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Herb Alias Names
Aurantiamide58115-31-4TMC-58BN-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamideN-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamideCHEMBL475827SCHEMBL4372161DTXSID90893261N-benzoylphenylalanylphenylalaninolHY-N2909
Molecular Weight
402.190
Molecular Weight
402.5 g/mol
Molecular Formula
C25H26N2O3
Molecular Formula
C25H26N2O3
Molecular Formula
C25H26N2O3
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.084
Quantitative Estimate Of Drug Likeness（Qed）
0.515