4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid

C35H36N4O6 — CID 22994292

IUPAC4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCOc1cc(CC(=O)Nc2cccc(C(CCC(=O)O)NC(=O)c3ccccc3)c2)ccc1NC(=O)N(C)c1ccccc1C
InChIInChI=1S/C35H36N4O6/c1-23-10-7-8-15-30(23)39(2)35(44)38-29-17-16-24(20-31(29)45-3)21-32(40)36-27-14-9-13-26(22-27)28(18-19-33(41)42)37-34(43)25-11-5-4-6-12-25/h4-17,20,22,28H,18-19,21H2,1-3H3,(H,36,40)(H,37,43)(H,38,44)(H,41,42)
InChIKeySJYIHRRUNWTOOR-UHFFFAOYSA-N
MW608.70 g/mol
LogP6.19
Rot. Bonds12

About 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid

4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid (PubChem CID 22994292) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
PubChem CID22994292
Molecular FormulaC35H36N4O6
Molecular Weight608.70 g/mol
Exact Mass608.26
IUPAC Name4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCOc1cc(CC(=O)Nc2cccc(C(CCC(=O)O)NC(=O)c3ccccc3)c2)ccc1NC(=O)N(C)c1ccccc1C
InChIInChI=1S/C35H36N4O6/c1-23-10-7-8-15-30(23)39(2)35(44)38-29-17-16-24(20-31(29)45-3)21-32(40)36-27-14-9-13-26(22-27)28(18-19-33(41)42)37-34(43)25-11-5-4-6-12-25/h4-17,20,22,28H,18-19,21H2,1-3H3,(H,36,40)(H,37,43)(H,38,44)(H,41,42)
InChIKeySJYIHRRUNWTOOR-UHFFFAOYSA-N
XLogP6.19
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic 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-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994192
3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 22994190
4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid
CID 18404539
4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994263
4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551084
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
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 18404645
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-[[2-(4-methoxyphenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43877752
4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid
CID 70077931
5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid
CID 18404517

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid (CID 22994292) is 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid is COc1cc(CC(=O)Nc2cccc(C(CCC(=O)O)NC(=O)c3ccccc3)c2)ccc1NC(=O)N(C)c1ccccc1C.
What is the InChIKey of 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
The InChIKey is SJYIHRRUNWTOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-23-10-7-8-15-30(23)39(2)35(44)38-29-17-16-24(20-31(29)45-3)21-32(40)36-27-14-9-13-26(22-27)28(18-19-33(41)42)37-34(43)25-11-5-4-6-12-25/h4-17,20,22,28H,18-19,21H2,1-3H3,(H,36,40)(H,37,43)(H,38,44)(H,41,42).
What are the key properties of 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid has a molecular weight of 608.70 g/mol, XLogP of 6.19, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 22994292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).