(3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide

C31H47ClN4O4 — CID 24826434

About (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide

(3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide (PubChem CID 24826434) has the molecular formula C31H47ClN4O4 and a molecular weight of 575.19 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide
• PubChem CID: 24826434
• Molecular Formula: C31H47ClN4O4
• Molecular Weight: 575.19 g/mol
• Exact Mass: 574.33
• IUPAC Name: (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide
• SMILES: CCNC(=O)N1CC(C(=O)N2CC[C@H](N(C(=O)C(C)(C)CO)C3CCC(C)(C)CC3)C2)[C@@H](c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C31H47ClN4O4/c1-6-33-29(40)35-18-25(21-7-9-22(32)10-8-21)26(19-35)27(38)34-16-13-24(17-34)36(28(39)31(4,5)20-37)23-11-14-30(2,3)15-12-23/h7-10,23-26,37H,6,11-20H2,1-5H3,(H,33,40)/t24-,25+,26?/m0/s1
• InChIKey: UBDQFWCMXXTFNS-LHJLODMPSA-N
• XLogP: 4.50
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.19
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide?

The IUPAC name of (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide (CID 24826434) is (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide is CCNC(=O)N1CC(C(=O)N2CC[C@H](N(C(=O)C(C)(C)CO)C3CCC(C)(C)CC3)C2)[C@@H](c2ccc(Cl)cc2)C1.

What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide?

The InChIKey is UBDQFWCMXXTFNS-LHJLODMPSA-N. The full InChI is InChI=1S/C31H47ClN4O4/c1-6-33-29(40)35-18-25(21-7-9-22(32)10-8-21)26(19-35)27(38)34-16-13-24(17-34)36(28(39)31(4,5)20-37)23-11-14-30(2,3)15-12-23/h7-10,23-26,37H,6,11-20H2,1-5H3,(H,33,40)/t24-,25+,26?/m0/s1.

What are the key properties of (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide?

(3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide has a molecular weight of 575.19 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 24826434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).