4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid

C30H34N4O5 — CID 10165378

IUPAC4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H34N4O5/c1-19(2)16-26(28(36)31-18-22-8-12-23(13-9-22)29(37)38)33-27(35)17-21-10-14-24(15-11-21)32-30(39)34-25-7-5-4-6-20(25)3/h4-15,19,26H,16-18H2,1-3H3,(H,31,36)(H,33,35)(H,37,38)(H2,32,34,39)/t26-/m0/s1
InChIKeyUABIJZQCCJNFAC-SANMLTNESA-N
MW530.63 g/mol
LogP4.73
Rot. Bonds11

About 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid

4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid (PubChem CID 10165378) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
PubChem CID10165378
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H34N4O5/c1-19(2)16-26(28(36)31-18-22-8-12-23(13-9-22)29(37)38)33-27(35)17-21-10-14-24(15-11-21)32-30(39)34-25-7-5-4-6-20(25)3/h4-15,19,26H,16-18H2,1-3H3,(H,31,36)(H,33,35)(H,37,38)(H2,32,34,39)/t26-/m0/s1
InChIKeyUABIJZQCCJNFAC-SANMLTNESA-N
XLogP4.73
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]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

(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid
CID 21032484
3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid
CID 101142404
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid
CID 10164775
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid
CID 59991852
4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
CID 10230611
3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
CID 22316509
3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
CID 18313934
3-[4-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]imidazol-1-yl]propanoic acid
CID 18363396
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]phenyl]carbamic acid
CID 146417908
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
CID 10280127

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid (CID 10165378) is 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid?
The InChIKey is UABIJZQCCJNFAC-SANMLTNESA-N. The full InChI is InChI=1S/C30H34N4O5/c1-19(2)16-26(28(36)31-18-22-8-12-23(13-9-22)29(37)38)33-27(35)17-21-10-14-24(15-11-21)32-30(39)34-25-7-5-4-6-20(25)3/h4-15,19,26H,16-18H2,1-3H3,(H,31,36)(H,33,35)(H,37,38)(H2,32,34,39)/t26-/m0/s1.
What are the key properties of 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid?
4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid has a molecular weight of 530.63 g/mol, XLogP of 4.73, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 10165378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).