3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid

C29H34N4O5 — CID 70088833

About 3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid

3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid (PubChem CID 70088833) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid
• PubChem CID: 70088833
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid
• SMILES: CCCN(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)C(CC(=O)O)c1ccccc1
• InChI: InChI=1S/C29H34N4O5/c1-4-16-33(25(19-28(35)36)22-11-6-5-7-12-22)32-27(34)18-21-14-15-24(26(17-21)38-3)31-29(37)30-23-13-9-8-10-20(23)2/h5-15,17,25H,4,16,18-19H2,1-3H3,(H,32,34)(H,35,36)(H2,30,31,37)
• InChIKey: CZIQOAROMSRMKL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid (CID 70088833) is 3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid.

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

The canonical SMILES for 3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid is CCCN(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)C(CC(=O)O)c1ccccc1.

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

The InChIKey is CZIQOAROMSRMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-4-16-33(25(19-28(35)36)22-11-6-5-7-12-22)32-27(34)18-21-14-15-24(26(17-21)38-3)31-29(37)30-23-13-9-8-10-20(23)2/h5-15,17,25H,4,16,18-19H2,1-3H3,(H,32,34)(H,35,36)(H2,30,31,37).

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

3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid has a molecular weight of 518.61 g/mol, XLogP of 5.15, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 70088833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).