(2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C26H36ClN3O6 — CID 59730849

About (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59730849) has the molecular formula C26H36ClN3O6 and a molecular weight of 522.04 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59730849
• Molecular Formula: C26H36ClN3O6
• Molecular Weight: 522.04 g/mol
• Exact Mass: 521.23
• IUPAC Name: (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)(C)C
• InChI: InChI=1S/C26H36ClN3O6/c1-5-6-14-35-25-18(15-20(31)36-25)28-23(33)19-12-9-13-30(19)24(34)21(26(2,3)4)29-22(32)16-10-7-8-11-17(16)27/h7-8,10-11,18-19,21,25H,5-6,9,12-15H2,1-4H3,(H,28,33)(H,29,32)/t18-,19-,21+,25+/m0/s1
• InChIKey: URRNGGMDPJBTHJ-MZFHRINRSA-N
• XLogP: 3.05
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 59730849) is (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is URRNGGMDPJBTHJ-MZFHRINRSA-N. The full InChI is InChI=1S/C26H36ClN3O6/c1-5-6-14-35-25-18(15-20(31)36-25)28-23(33)19-12-9-13-30(19)24(34)21(26(2,3)4)29-22(32)16-10-7-8-11-17(16)27/h7-8,10-11,18-19,21,25H,5-6,9,12-15H2,1-4H3,(H,28,33)(H,29,32)/t18-,19-,21+,25+/m0/s1.

What are the key properties of (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 522.04 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59730849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).