(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

C32H30N4O5 — CID 54561249

IUPAC(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc([C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H30N4O5/c1-21-7-5-6-10-27(21)36-32(41)34-26-15-11-22(12-16-26)19-29(37)33-25-17-13-23(14-18-25)28(20-30(38)39)35-31(40)24-8-3-2-4-9-24/h2-18,28H,19-20H2,1H3,(H,33,37)(H,35,40)(H,38,39)(H2,34,36,41)/t28-/m1/s1
InChIKeyZQRSXUJFNTWUCM-MUUNZHRXSA-N
MW550.62 g/mol
LogP5.77
Rot. Bonds10

About (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (PubChem CID 54561249) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
PubChem CID54561249
Molecular FormulaC32H30N4O5
Molecular Weight550.62 g/mol
Exact Mass550.22
IUPAC Name(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc([C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H30N4O5/c1-21-7-5-6-10-27(21)36-32(41)34-26-15-11-22(12-16-26)19-29(37)33-25-17-13-23(14-18-25)28(20-30(38)39)35-31(40)24-8-3-2-4-9-24/h2-18,28H,19-20H2,1H3,(H,33,37)(H,35,40)(H,38,39)(H2,34,36,41)/t28-/m1/s1
InChIKeyZQRSXUJFNTWUCM-MUUNZHRXSA-N
XLogP5.77
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
CID 18404600
N-[(1R)-3-(2-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7946567
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404605
3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404502
3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid
CID 54129637
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822
4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid
CID 18404539
[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2607431
3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
CID 22316509
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 22316508
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (CID 54561249) is (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc([C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The InChIKey is ZQRSXUJFNTWUCM-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-21-7-5-6-10-27(21)36-32(41)34-26-15-11-22(12-16-26)19-29(37)33-25-17-13-23(14-18-25)28(20-30(38)39)35-31(40)24-8-3-2-4-9-24/h2-18,28H,19-20H2,1H3,(H,33,37)(H,35,40)(H,38,39)(H2,34,36,41)/t28-/m1/s1.
What are the key properties of (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 550.62 g/mol, XLogP of 5.77, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 54561249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).