Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27198
- Core Entity Id
- 33417
- Source Entity Count
- 1
- Preferred Name
- N-benzoyl-l-phenylalanyl
- Name En
- Pubchem Id
- 114973
- Smiles Canonical
- CC(C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
- Molecular Formula
- C24H27N3O5
- Molecular Weight
- 437.4960
- Inchikey
- GKCBQPXKGNTQKX-VDGAXYAQSA-N
- Inchi
- InChI=1S/C24H27N3O5/c1-16(23(30)27-14-8-13-20(27)24(31)32)25-22(29)19(15-17-9-4-2-5-10-17)26-21(28)18-11-6-3-7-12-18/h2-7,9-12,16,19-20H,8,13-15H2,1H3,(H,25,29)(H,26,28)(H,31,32)/t16-,19-,20-/m0/s1
- Isomeric Smiles
- C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 1.6080
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N- Benzoyl-L- Phenylalanyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N- Benzoyl-L- Phenylalanyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N- benzoyl-L- phenylalanyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-benzoyl-l-phenylalanyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-benzoyl-l-phenylalanyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(N-(N-Benzoyl-L-phenylalanyl)-L-alanyl)-L-proline
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(N-(N-Benzoyl-L-phenylalanyl)-L-alanyl)-L-proline
Role
alias
Source
itcmdb_public
Preferred
No
Name
69677-91-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
69677-91-4
Role
alias
Source
HERB_v2
Preferred
No
Name
BPAAP
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPAAP
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoyl-phe-ala-pro
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoyl-phe-ala-pro
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylphenylalanyl-alanyl-proline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoylphenylalanyl-alanyl-proline
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL131552
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL131552
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2370854
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2370854
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Proline, 1-(N-(N-benzoyl-L-phenylalanyl)-L-alanyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Proline, 1-(N-(N-benzoyl-L-phenylalanyl)-L-alanyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7272049
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7272049
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N- Benzoyl-L- Phenylalanyl(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid1-(N-(N-Benzoyl-L-phenylalanyl)-L-alanyl)-L-proline69677-91-4BPAAPBenzoyl-phe-ala-proBenzoylphenylalanyl-alanyl-prolineCHEMBL131552CHEMBL2370854L-Proline, 1-(N-(N-benzoyl-L-phenylalanyl)-L-alanyl)-SCHEMBL7272049
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036419
Tcmid
41721
Sym Map
SMIT25573
Pub Chem
114973
Tcmbank
TCMBANKIN000864
Itcmdb Generated
ITX-INGREDIENT-1D5F98858AE5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H27N3O5/c1-16(23(30)27-14-8-13-20(27)24(31)32)25-22(29)19(15-17-9-4-2-5-10-17)26-21(28)18-11-6-3-7-12-18/h2-7,9-12,16,19-20H,8,13-15H2,1H3,(H,25,29)(H,26,28)(H,31,32)/t16-,19-,20-/m0/s1
Mol Wt
437.4960000000001
Smiles
CC(C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Mol Log P
1.608000000000001
Version
v2
In Ch Ikey
GKCBQPXKGNTQKX-VDGAXYAQSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.58
Num Hacceptors
4
Isomeric Smiles
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Canonical Smiles
CC(C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Herb Alias Names
Benzoylphenylalanyl-alanyl-proline69677-91-4Benzoyl-phe-ala-proBPAAP(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid1-(N-(N-Benzoyl-L-phenylalanyl)-L-alanyl)-L-prolineL-Proline, 1-(N-(N-benzoyl-L-phenylalanyl)-L-alanyl)-CHEMBL131552SCHEMBL7272049CHEMBL2370854
Molecular Formula
C24H27N3O5
Molecular Formula
C24H27N3O5
Num Rotatable Bonds
8