4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid

C29H28N6O5 — CID 10230611

IUPAC4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H28N6O5/c1-18-4-2-3-5-24(18)35-29(40)33-22-10-6-19(7-11-22)14-26(36)34-25(15-23-16-30-17-31-23)27(37)32-21-12-8-20(9-13-21)28(38)39/h2-13,16-17,25H,14-15H2,1H3,(H,30,31)(H,32,37)(H,34,36)(H,38,39)(H2,33,35,40)/t25-/m0/s1
InChIKeyWOBBDWMDTWPANZ-VWLOTQADSA-N
MW540.58 g/mol
LogP3.97
Rot. Bonds10

About 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid

4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid (PubChem CID 10230611) has the molecular formula C29H28N6O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
PubChem CID10230611
Molecular FormulaC29H28N6O5
Molecular Weight540.58 g/mol
Exact Mass540.21
IUPAC Name4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H28N6O5/c1-18-4-2-3-5-24(18)35-29(40)33-22-10-6-19(7-11-22)14-26(36)34-25(15-23-16-30-17-31-23)27(37)32-21-12-8-20(9-13-21)28(38)39/h2-13,16-17,25H,14-15H2,1H3,(H,30,31)(H,32,37)(H,34,36)(H,38,39)(H2,33,35,40)/t25-/m0/s1
InChIKeyWOBBDWMDTWPANZ-VWLOTQADSA-N
XLogP3.97
TPSA165.31 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 53.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
2-(1H-imidazol-5-yl)-N-(2-methylphenyl)acetamide
CID 110684137
(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
CID 30052227
(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
CID 59697828
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
3-(1H-imidazol-5-yl)-2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]propanoic acid
CID 107864180
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid
CID 10164775
2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10916868
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
(2S)-2-[(4-fluorophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 30045335
4-[3-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]-2-methylheptyl]benzoic acid
CID 67736969

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid (CID 10230611) is 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid?
The InChIKey is WOBBDWMDTWPANZ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28N6O5/c1-18-4-2-3-5-24(18)35-29(40)33-22-10-6-19(7-11-22)14-26(36)34-25(15-23-16-30-17-31-23)27(37)32-21-12-8-20(9-13-21)28(38)39/h2-13,16-17,25H,14-15H2,1H3,(H,30,31)(H,32,37)(H,34,36)(H,38,39)(H2,33,35,40)/t25-/m0/s1.
What are the key properties of 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid?
4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid has a molecular weight of 540.58 g/mol, XLogP of 3.97, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 10230611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).