(2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid

C41H47N3O6 — CID 67588568

About (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid

(2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid (PubChem CID 67588568) has the molecular formula C41H47N3O6 and a molecular weight of 677.84 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
• PubChem CID: 67588568
• Molecular Formula: C41H47N3O6
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.35
• IUPAC Name: (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
• SMILES: CC(=O)NCCOC(=O)[C@@H](Cc1ccccc1)CN(CC(C)C)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C41H47N3O6/c1-29(2)27-44(28-36(25-31-13-7-4-8-14-31)40(48)50-24-23-42-30(3)45)41(49)43-38(39(46)47)37(26-32-15-9-5-10-16-32)35-21-19-34(20-22-35)33-17-11-6-12-18-33/h4-22,29,36-38H,23-28H2,1-3H3,(H,42,45)(H,43,49)(H,46,47)/t36-,37?,38-/m0/s1
• InChIKey: KNGZOWMWIJMAFO-KRDNKVJXSA-N
• XLogP: 6.34
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
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 (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?

The IUPAC name of (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid (CID 67588568) is (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid.

What is the SMILES notation for (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?

The canonical SMILES for (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid is CC(=O)NCCOC(=O)[C@@H](Cc1ccccc1)CN(CC(C)C)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?

The InChIKey is KNGZOWMWIJMAFO-KRDNKVJXSA-N. The full InChI is InChI=1S/C41H47N3O6/c1-29(2)27-44(28-36(25-31-13-7-4-8-14-31)40(48)50-24-23-42-30(3)45)41(49)43-38(39(46)47)37(26-32-15-9-5-10-16-32)35-21-19-34(20-22-35)33-17-11-6-12-18-33/h4-22,29,36-38H,23-28H2,1-3H3,(H,42,45)(H,43,49)(H,46,47)/t36-,37?,38-/m0/s1.

What are the key properties of (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?

(2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid has a molecular weight of 677.84 g/mol, XLogP of 6.34, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 67588568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).