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

C35H38N4O7 — CID 70090647

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

3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 70090647) has the molecular formula C35H38N4O7 and a molecular weight of 626.71 g/mol. Its IUPAC name is 3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
• PubChem CID: 70090647
• Molecular Formula: C35H38N4O7
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.27
• IUPAC Name: 3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
• SMILES: COc1cc(N(CC2=CN(C(CC(=O)O)c3ccc(OC)c(OC)c3)C=CC=C2)C(C)=O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H38N4O7/c1-23-10-6-7-12-28(23)36-35(43)37-29-15-14-27(19-32(29)45-4)39(24(2)40)22-25-11-8-9-17-38(21-25)30(20-34(41)42)26-13-16-31(44-3)33(18-26)46-5/h6-19,21,30H,20,22H2,1-5H3,(H,41,42)(H2,36,37,43)
• InChIKey: UZDPZWMUCPMANV-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 70090647) is 3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid.

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

The canonical SMILES for 3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1cc(N(CC2=CN(C(CC(=O)O)c3ccc(OC)c(OC)c3)C=CC=C2)C(C)=O)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is UZDPZWMUCPMANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O7/c1-23-10-6-7-12-28(23)36-35(43)37-29-15-14-27(19-32(29)45-4)39(24(2)40)22-25-11-8-9-17-38(21-25)30(20-34(41)42)26-13-16-31(44-3)33(18-26)46-5/h6-19,21,30H,20,22H2,1-5H3,(H,41,42)(H2,36,37,43).

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

3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 626.71 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 70090647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).