(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C30H31ClN4O10 — CID 121488085

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C30H31ClN4O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(45-35-24)13-19(14-27(40)41)29(43)34-23(9-11-26(38)39)30(44)33-22(28(32)42)8-10-25(36)37/h1-7,12,15,19,22-23H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,36,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1
InChIKeyIXVAVGNSYYZTEW-OIBXWCBGSA-N
MW643.05 g/mol
LogP2.48
Rot. Bonds17

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 121488085) has the molecular formula C30H31ClN4O10 and a molecular weight of 643.05 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID121488085
Molecular FormulaC30H31ClN4O10
Molecular Weight643.05 g/mol
Exact Mass642.17
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C30H31ClN4O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(45-35-24)13-19(14-27(40)41)29(43)34-23(9-11-26(38)39)30(44)33-22(28(32)42)8-10-25(36)37/h1-7,12,15,19,22-23H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,36,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1
InChIKeyIXVAVGNSYYZTEW-OIBXWCBGSA-N
XLogP2.48
TPSA239.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.05
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 121488085) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is IXVAVGNSYYZTEW-OIBXWCBGSA-N. The full InChI is InChI=1S/C30H31ClN4O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(45-35-24)13-19(14-27(40)41)29(43)34-23(9-11-26(38)39)30(44)33-22(28(32)42)8-10-25(36)37/h1-7,12,15,19,22-23H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,36,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 643.05 g/mol, XLogP of 2.48, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-(carboxymethyl)-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121488085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).