3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid

C34H42N4O7 — CID 70087815

About 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid

3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 70087815) has the molecular formula C34H42N4O7 and a molecular weight of 618.73 g/mol. Its IUPAC name is 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
• PubChem CID: 70087815
• Molecular Formula: C34H42N4O7
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.31
• IUPAC Name: 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
• SMILES: COc1cc(C(C)(NC(C)=O)C2CCN(C(CC(=O)O)c3ccc(OC)c(OC)c3)C2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C34H42N4O7/c1-21-9-7-8-10-26(21)35-33(42)36-27-13-12-24(18-30(27)44-5)34(3,37-22(2)39)25-15-16-38(20-25)28(19-32(40)41)23-11-14-29(43-4)31(17-23)45-6/h7-14,17-18,25,28H,15-16,19-20H2,1-6H3,(H,37,39)(H,40,41)(H2,35,36,42)
• InChIKey: SWUQSHXGKPBRFA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid?

The IUPAC name of 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 70087815) is 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid.

What is the SMILES notation for 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid?

The canonical SMILES for 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1cc(C(C)(NC(C)=O)C2CCN(C(CC(=O)O)c3ccc(OC)c(OC)c3)C2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid?

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

What are the key properties of 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid?

3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 618.73 g/mol, XLogP of 5.55, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 70087815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).