(2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide

C29H33ClN4O8 — CID 59696791

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

(2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59696791) has the molecular formula C29H33ClN4O8 and a molecular weight of 601.06 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59696791
• Molecular Formula: C29H33ClN4O8
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.20
• IUPAC Name: (2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC1CC(=O)O[C@H]1OCc1ccccc1
• InChI: InChI=1S/C29H33ClN4O8/c1-16(31-26(37)19-12-20(30)21(32-17(2)35)13-24(19)40-3)28(39)34-11-7-10-23(34)27(38)33-22-14-25(36)42-29(22)41-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,16,22-23,29H,7,10-11,14-15H2,1-3H3,(H,31,37)(H,32,35)(H,33,38)/t16-,22?,23-,29+/m0/s1
• InChIKey: KOGUIPGHWZTWTG-ACYIKAGTSA-N
• XLogP: 2.39
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.06
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (CID 59696791) is (2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is COc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NC1CC(=O)O[C@H]1OCc1ccccc1.

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

The InChIKey is KOGUIPGHWZTWTG-ACYIKAGTSA-N. The full InChI is InChI=1S/C29H33ClN4O8/c1-16(31-26(37)19-12-20(30)21(32-17(2)35)13-24(19)40-3)28(39)34-11-7-10-23(34)27(38)33-22-14-25(36)42-29(22)41-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,16,22-23,29H,7,10-11,14-15H2,1-3H3,(H,31,37)(H,32,35)(H,33,38)/t16-,22?,23-,29+/m0/s1.

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

(2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 601.06 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59696791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).