(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide

C28H33ClN4O6 — CID 89001995

About (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 89001995) has the molecular formula C28H33ClN4O6 and a molecular weight of 557.05 g/mol. Its IUPAC name is (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 89001995
• Molecular Formula: C28H33ClN4O6
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.21
• IUPAC Name: (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC1CC(=O)OC1OCCCc1ccccc1
• InChI: InChI=1S/C28H33ClN4O6/c1-17(31-25(35)19-11-12-21(30)20(29)15-19)27(37)33-13-5-10-23(33)26(36)32-22-16-24(34)39-28(22)38-14-6-9-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,17,22-23,28H,5-6,9-10,13-14,16,30H2,1H3,(H,31,35)(H,32,36)/t17?,22?,23-,28?/m0/s1
• InChIKey: HCKPAASPAFQGMT-UCDJZYTESA-N
• XLogP: 2.44
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide (CID 89001995) is (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide is CC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC1CC(=O)OC1OCCCc1ccccc1.

What is the InChIKey of (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is HCKPAASPAFQGMT-UCDJZYTESA-N. The full InChI is InChI=1S/C28H33ClN4O6/c1-17(31-25(35)19-11-12-21(30)20(29)15-19)27(37)33-13-5-10-23(33)26(36)32-22-16-24(34)39-28(22)38-14-6-9-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,17,22-23,28H,5-6,9-10,13-14,16,30H2,1H3,(H,31,35)(H,32,36)/t17?,22?,23-,28?/m0/s1.

What are the key properties of (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 557.05 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89001995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).