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

C26H29ClN4O6 — CID 59043793

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

1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59043793) has the molecular formula C26H29ClN4O6 and a molecular weight of 528.99 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59043793
• Molecular Formula: C26H29ClN4O6
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.18
• IUPAC Name: 1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1
• InChI: InChI=1S/C26H29ClN4O6/c1-15(29-23(33)17-9-10-19(28)18(27)12-17)25(35)31-11-5-8-21(31)24(34)30-20-13-22(32)37-26(20)36-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,20-21,26H,5,8,11,13-14,28H2,1H3,(H,29,33)(H,30,34)/t15-,20-,21?,26?/m0/s1
• InChIKey: ITGPWEMXJOZHNE-KLJWWBQPSA-N
• XLogP: 2.01
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (CID 59043793) is 1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1.

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

The InChIKey is ITGPWEMXJOZHNE-KLJWWBQPSA-N. The full InChI is InChI=1S/C26H29ClN4O6/c1-15(29-23(33)17-9-10-19(28)18(27)12-17)25(35)31-11-5-8-21(31)24(34)30-20-13-22(32)37-26(20)36-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,20-21,26H,5,8,11,13-14,28H2,1H3,(H,29,33)(H,30,34)/t15-,20-,21?,26?/m0/s1.

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

1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 528.99 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59043793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).