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

C31H38N4O7 — CID 70088376

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

3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 70088376) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
• PubChem CID: 70088376
• Molecular Formula: C31H38N4O7
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.27
• IUPAC Name: 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
• SMILES: COc1cc(N(CCN(C)C(CC(=O)O)c2ccc(OC)c(OC)c2)C(C)=O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C31H38N4O7/c1-20-9-7-8-10-24(20)32-31(39)33-25-13-12-23(18-28(25)41-5)35(21(2)36)16-15-34(3)26(19-30(37)38)22-11-14-27(40-4)29(17-22)42-6/h7-14,17-18,26H,15-16,19H2,1-6H3,(H,37,38)(H2,32,33,39)
• InChIKey: UKHBKIFFLSKPJI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 70088376) is 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid.

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

The canonical SMILES for 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1cc(N(CCN(C)C(CC(=O)O)c2ccc(OC)c(OC)c2)C(C)=O)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is UKHBKIFFLSKPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-20-9-7-8-10-24(20)32-31(39)33-25-13-12-23(18-28(25)41-5)35(21(2)36)16-15-34(3)26(19-30(37)38)22-11-14-27(40-4)29(17-22)42-6/h7-14,17-18,26H,15-16,19H2,1-6H3,(H,37,38)(H2,32,33,39).

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

3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 578.67 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 70088376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).