3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid

C36H40N4O7 — CID 54525538

About 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid

3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 54525538) has the molecular formula C36H40N4O7 and a molecular weight of 640.74 g/mol. Its IUPAC name is 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
• PubChem CID: 54525538
• Molecular Formula: C36H40N4O7
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.29
• IUPAC Name: 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
• SMILES: COc1cc(N(CCC2=CC=CN(C(CC(=O)O)c3ccc(OC)c(OC)c3)C=C2)C(C)=O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C36H40N4O7/c1-24-9-6-7-11-29(24)37-36(44)38-30-14-13-28(22-33(30)46-4)40(25(2)41)20-17-26-10-8-18-39(19-16-26)31(23-35(42)43)27-12-15-32(45-3)34(21-27)47-5/h6-16,18-19,21-22,31H,17,20,23H2,1-5H3,(H,42,43)(H2,37,38,44)
• InChIKey: YSVYMUNPTDRTQS-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid?

The IUPAC name of 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 54525538) is 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid.

What is the SMILES notation for 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid?

The canonical SMILES for 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1cc(N(CCC2=CC=CN(C(CC(=O)O)c3ccc(OC)c(OC)c3)C=C2)C(C)=O)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid?

The InChIKey is YSVYMUNPTDRTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O7/c1-24-9-6-7-11-29(24)37-36(44)38-30-14-13-28(22-33(30)46-4)40(25(2)41)20-17-26-10-8-18-39(19-16-26)31(23-35(42)43)27-12-15-32(45-3)34(21-27)47-5/h6-16,18-19,21-22,31H,17,20,23H2,1-5H3,(H,42,43)(H2,37,38,44).

What are the key properties of 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid?

3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 640.74 g/mol, XLogP of 6.89, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 54525538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).