(4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid

C32H38N4O6 — CID 163462228

About (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid

(4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid (PubChem CID 163462228) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid
• PubChem CID: 163462228
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid
• SMILES: COCCCN(CC(=O)N[C@@H](CCC(=O)O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
• InChI: InChI=1S/C32H38N4O6/c1-23-9-6-7-12-27(23)35-32(41)33-26-15-13-24(14-16-26)21-30(38)36(19-8-20-42-2)22-29(37)34-28(17-18-31(39)40)25-10-4-3-5-11-25/h3-7,9-16,28H,8,17-22H2,1-2H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1
• InChIKey: BPOWLYSFPWFBGB-NDEPHWFRSA-N
• XLogP: 4.77
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid?

The IUPAC name of (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid (CID 163462228) is (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid.

What is the SMILES notation for (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid?

The canonical SMILES for (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid is COCCCN(CC(=O)N[C@@H](CCC(=O)O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1.

What is the InChIKey of (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid?

The InChIKey is BPOWLYSFPWFBGB-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-23-9-6-7-12-27(23)35-32(41)33-26-15-13-24(14-16-26)21-30(38)36(19-8-20-42-2)22-29(37)34-28(17-18-31(39)40)25-10-4-3-5-11-25/h3-7,9-16,28H,8,17-22H2,1-2H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1.

What are the key properties of (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid?

(4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid has a molecular weight of 574.68 g/mol, XLogP of 4.77, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 163462228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).