IngredientID 2800

(2s,3s)-n-[(1s)-1-carbamoyl-3-methyl-butyl]-2-[[(2s)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-valeramide

C30H42N4O5

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Herb: 2Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2800
Core Entity Id: 6301
Source Entity Count: 1
Preferred Name: (2s,3s)-n-[(1s)-1-carbamoyl-3-methyl-butyl]-2-[[(2s)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-valeramide
Name En
Pubchem Id: 11135311
Smiles Canonical: CC(C)CC(C(=O)N)NC(=O)C(C(C(C)C)OC1=CC=C(C=C1)C=O)NC(=O)C(CC2=CC=CC=C2)N(C)C
Molecular Formula: C30H42N4O5
Molecular Weight: 538.6890
Inchikey: BTRDGIAPANRNSU-FWEHEUNISA-N
Inchi: InChI=1S/C30H42N4O5/c1-19(2)16-24(28(31)36)32-30(38)26(27(20(3)4)39-23-14-12-22(18-35)13-15-23)33-29(37)25(34(5)6)17-21-10-8-7-9-11-21/h7-15,18-20,24-27H,16-17H2,1-6H3,(H2,31,36)(H,32,38)(H,33,37)/t24-,25-,26-,27-/m0/s1
Isomeric Smiles: CC(C)C[C@@H](C(=O)N)NC(=O)[C@H]([C@H](C(C)C)OC1=CC=C(C=C1)C=O)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C
Cas Id: 107494-21-3
Ob Score: 15.6596
Mol Logp: 2.5764
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 15
Drug Likeness: 0.2990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2S,3S)-N-[(1S)-1-Carbamoyl-3-Methyl-Butyl]-2-[[(2S)-2-Dimethylamino-3-Phenyl-Propanoyl]Amino]-3-(4-Formylphenoxy)-4-Methyl-Valeramide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2S,3S)-N-[(1S)-1-Carbamoyl-3-Methyl-Butyl]-2-[[(2S)-2-Dimethylamino-3-Phenyl-Propanoyl]Amino]-3-(4-Formylphenoxy)-4-Methyl-Valeramide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2S,3S)-N-[(1S)-1-carbamoyl-3-methyl-butyl]-2-[[(2S)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-valeramide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2S,3S)-N-[(1S)-1-carbamoyl-3-methyl-butyl]-2-[[(2S)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-valeramide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2s,3s)-n-[(1s)-1-carbamoyl-3-methyl-butyl]-2-[[(2s)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-valeramide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2s,3s)-n-[(1s)-1-carbamoyl-3-methyl-butyl]-2-[[(2s)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-valeramide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2S,3S)-N-[(1S)-1-carbamoyl-3-methyl-butyl]-2-[[(2S)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-pentanamide

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S)-N-[(1S)-1-carbamoyl-3-methylbutyl]-2-[[(2S)-2-dimethylamino-1-oxo-3-phenylpropyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S)-N-[(2S)-1-amino-4-methyl-1-oxo-pentan-2-yl]-2-[[(2S)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-methanoylphenoxy)-4-methyl-pentanamide

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-dimethylamino-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3S)-N-[(1S)-1-carbamoyl-3-methyl-butyl]-2-[[(2S)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-pentanamide(2S,3S)-N-[(1S)-1-carbamoyl-3-methylbutyl]-2-[[(2S)-2-dimethylamino-1-oxo-3-phenylpropyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide(2S,3S)-N-[(2S)-1-amino-4-methyl-1-oxo-pentan-2-yl]-2-[[(2S)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-methanoylphenoxy)-4-methyl-pentanamide(2S,3S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-dimethylamino-3-phenylpropanoyl]amino]-3-(4-formylphenoxy)-4-methylpentanamide

Cross References

Trusted external identifiers retained for this final record.

Cas

107494-21-3

Herb

HBIN006727

Tcmsp

MOL001538

Sym Map

SMIT03939

Pub Chem

11135311

Tcmbank

TCMBANKIN036780

Etcm Ingredient

(2S,3S)-N-[(1S)-1-carbamoyl-3-methyl-butyl]-2-[[(2S)-2-dimethylamino-3-phenyl-propanoyl]amino]-3-(4-formylphenoxy)-4-methyl-valeramide

Itcmdb Generated

ITX-INGREDIENT-B1227788DA80

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H42N4O5/c1-19(2)16-24(28(31)36)32-30(38)26(27(20(3)4)39-23-14-12-22(18-35)13-15-23)33-29(37)25(34(5)6)17-21-10-8-7-9-11-21/h7-15,18-20,24-27H,16-17H2,1-6H3,(H2,31,36)(H,32,38)(H,33,37)/t24-,25-,26-,27-/m0/s1

Mol Wt

538.6890000000002

Cas Id

107494-21-3

Mol Log P

2.576400000000003

Version

v1,v2

In Ch Ikey

BTRDGIAPANRNSU-FWEHEUNISA-N

Ob Score

15.65957615.6595760415.66

Suppress

Num Hdonors

Drug Likeness

0.299

Num Hacceptors

Isomeric Smiles

CC(C)C[C@@H](C(=O)N)NC(=O)[C@H]([C@H](C(C)C)OC1=CC=C(C=C1)C=O)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C

Molecule Weight

538.76

Canonical Smiles

CC(C)CC(C(=O)N)NC(=O)C(C(C(C)C)OC1=CC=C(C=C1)C=O)NC(=O)C(CC2=CC=CC=C2)N(C)C

Molecular Weight

538.320

Molecular Weight

538.68

Molecular Formula

C30H42N4O5

Molecular Formula

C30H42N4O5

Molecular Formula

C30H42N4O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.024

Quantitative Estimate Of Drug Likeness（Qed）

0.299