3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid

C30H33ClN4O6 — CID 18315163

IUPAC3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)N(C)CC(=O)N(CCC(=O)O)Cc2ccccc2Cl)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H33ClN4O6/c1-20-8-4-7-11-24(20)32-30(40)33-25-13-12-21(16-26(25)41-3)17-27(36)34(2)19-28(37)35(15-14-29(38)39)18-22-9-5-6-10-23(22)31/h4-13,16H,14-15,17-19H2,1-3H3,(H,38,39)(H2,32,33,40)
InChIKeyOSINWSZNRNYXSY-UHFFFAOYSA-N
MW581.07 g/mol
LogP4.81
Rot. Bonds12

About 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid

3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid (PubChem CID 18315163) has the molecular formula C30H33ClN4O6 and a molecular weight of 581.07 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid
PubChem CID18315163
Molecular FormulaC30H33ClN4O6
Molecular Weight581.07 g/mol
Exact Mass580.21
IUPAC Name3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)N(C)CC(=O)N(CCC(=O)O)Cc2ccccc2Cl)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H33ClN4O6/c1-20-8-4-7-11-24(20)32-30(40)33-25-13-12-21(16-26(25)41-3)17-27(36)34(2)19-28(37)35(15-14-29(38)39)18-22-9-5-6-10-23(22)31/h4-13,16H,14-15,17-19H2,1-3H3,(H,38,39)(H2,32,33,40)
InChIKeyOSINWSZNRNYXSY-UHFFFAOYSA-N
XLogP4.81
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.07
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic 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

3-(4-{[3-(3-Methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 10097891
(3R)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 16126658
(3R)-3-{4-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]phenyl}butanoic acid
CID 23647524
(3S)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647669
2-(4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647846
3-{4-[(3-{3-Methoxy-4-[(phenylcarbamoyl)amino]phenyl}-2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}propanoic acid
CID 23647660
3-[4-({3-[3-Methoxy-4-({[2-(propan-2-yl)phenyl]carbamoyl}amino)phenyl]-2-oxo-1,2-dihydropyridin-1-yl}methyl)phenyl]propanoic acid
CID 23647661
3-(4-{[3-(3-Methoxy-4-{[(2-methoxyphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647662
3-(4-{[3-(4-{[(2-Acetamidophenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647664
3-(4-{[3-(4-{[(2,4-Dimethylphenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647666
3-(4-{[3-(4-{[(2,5-Dimethylphenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647667
3-(4-{[3-(4-{[(2,6-Dimethylphenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647668

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid (CID 18315163) is 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid is COc1cc(CC(=O)N(C)CC(=O)N(CCC(=O)O)Cc2ccccc2Cl)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid?
The InChIKey is OSINWSZNRNYXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O6/c1-20-8-4-7-11-24(20)32-30(40)33-25-13-12-21(16-26(25)41-3)17-27(36)34(2)19-28(37)35(15-14-29(38)39)18-22-9-5-6-10-23(22)31/h4-13,16H,14-15,17-19H2,1-3H3,(H,38,39)(H2,32,33,40).
What are the key properties of 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid?
3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid has a molecular weight of 581.07 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18315163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).