3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid

C32H38N4O5 — CID 70121477

About 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid

3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid (PubChem CID 70121477) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid
• PubChem CID: 70121477
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid
• SMILES: COc1cc(CC(=O)NC(C)C2CCN(C(CC(=O)O)c3ccccc3)C2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C32H38N4O5/c1-21-9-7-8-12-26(21)34-32(40)35-27-14-13-23(17-29(27)41-3)18-30(37)33-22(2)25-15-16-36(20-25)28(19-31(38)39)24-10-5-4-6-11-24/h4-14,17,22,25,28H,15-16,18-20H2,1-3H3,(H,33,37)(H,38,39)(H2,34,35,40)
• InChIKey: NSWUSFSJNJPVQZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid?

The IUPAC name of 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid (CID 70121477) is 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid?

The canonical SMILES for 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid is COc1cc(CC(=O)NC(C)C2CCN(C(CC(=O)O)c3ccccc3)C2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid?

The InChIKey is NSWUSFSJNJPVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-21-9-7-8-12-26(21)34-32(40)35-27-14-13-23(17-29(27)41-3)18-30(37)33-22(2)25-15-16-36(20-25)28(19-31(38)39)24-10-5-4-6-11-24/h4-14,17,22,25,28H,15-16,18-20H2,1-3H3,(H,33,37)(H,38,39)(H2,34,35,40).

What are the key properties of 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid?

3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 558.68 g/mol, XLogP of 5.23, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 70121477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).