(3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid

C34H42N4O7 — CID 58599270

About (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid

(3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid (PubChem CID 58599270) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid
• PubChem CID: 58599270
• Molecular Formula: C34H42N4O7
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.31
• IUPAC Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)NC(=O)C(CC(=O)N(C)c2ccc(NC(=O)Nc3ccccc3C)cc2)CC(C)C)cc1OC
• InChI: InChI=1S/C34H42N4O7/c1-21(2)17-24(33(42)36-28(20-32(40)41)23-11-16-29(44-5)30(18-23)45-6)19-31(39)38(4)26-14-12-25(13-15-26)35-34(43)37-27-10-8-7-9-22(27)3/h7-16,18,21,24,28H,17,19-20H2,1-6H3,(H,36,42)(H,40,41)(H2,35,37,43)/t24?,28-/m0/s1
• InChIKey: UIYCHQWIXAXOQY-AZKKKJBWSA-N
• XLogP: 6.00
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid (CID 58599270) is (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)C(CC(=O)N(C)c2ccc(NC(=O)Nc3ccccc3C)cc2)CC(C)C)cc1OC.

What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid?

The InChIKey is UIYCHQWIXAXOQY-AZKKKJBWSA-N. The full InChI is InChI=1S/C34H42N4O7/c1-21(2)17-24(33(42)36-28(20-32(40)41)23-11-16-29(44-5)30(18-23)45-6)19-31(39)38(4)26-14-12-25(13-15-26)35-34(43)37-27-10-8-7-9-22(27)3/h7-16,18,21,24,28H,17,19-20H2,1-6H3,(H,36,42)(H,40,41)(H2,35,37,43)/t24?,28-/m0/s1.

What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid?

(3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid has a molecular weight of 618.73 g/mol, XLogP of 6.00, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 58599270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).