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

C24H31ClN4O6 — CID 59696781

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

(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 59696781) has the molecular formula C24H31ClN4O6 and a molecular weight of 506.99 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide
• PubChem CID: 59696781
• Molecular Formula: C24H31ClN4O6
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.19
• IUPAC Name: (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC1CC(=O)OC1OC1CCCC1
• InChI: InChI=1S/C24H31ClN4O6/c1-13(27-21(31)14-8-9-17(26)16(25)11-14)23(33)29-10-4-7-19(29)22(32)28-18-12-20(30)35-24(18)34-15-5-2-3-6-15/h8-9,11,13,15,18-19,24H,2-7,10,12,26H2,1H3,(H,27,31)(H,28,32)/t13-,18?,19-,24?/m0/s1
• InChIKey: TXTLPGYFQYIAHK-VVQDDPMMSA-N
• XLogP: 1.75
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	1.75
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 (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide (CID 59696781) is (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide is C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC1CC(=O)OC1OC1CCCC1.

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

The InChIKey is TXTLPGYFQYIAHK-VVQDDPMMSA-N. The full InChI is InChI=1S/C24H31ClN4O6/c1-13(27-21(31)14-8-9-17(26)16(25)11-14)23(33)29-10-4-7-19(29)22(32)28-18-12-20(30)35-24(18)34-15-5-2-3-6-15/h8-9,11,13,15,18-19,24H,2-7,10,12,26H2,1H3,(H,27,31)(H,28,32)/t13-,18?,19-,24?/m0/s1.

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

(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 506.99 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59696781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).