(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide

C37H60ClN5O3 — CID 24826077

About (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 24826077) has the molecular formula C37H60ClN5O3 and a molecular weight of 658.37 g/mol. Its IUPAC name is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 24826077
• Molecular Formula: C37H60ClN5O3
• Molecular Weight: 658.37 g/mol
• Exact Mass: 657.44
• IUPAC Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: CN(C)CC(C)(C)C(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C37H60ClN5O3/c1-35(2,3)41-22-29(25-12-14-26(38)15-13-25)30(23-41)32(44)42-21-28(20-31(42)33(45)40(10)11)43(27-16-18-36(4,5)19-17-27)34(46)37(6,7)24-39(8)9/h12-15,27-31H,16-24H2,1-11H3/t28-,29-,30+,31-/m0/s1
• InChIKey: QNKAYVZZXOYTTK-MBEDZMRZSA-N
• XLogP: 5.60
• TPSA: 67.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.37
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide (CID 24826077) is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)CC(C)(C)C(=O)N(C1CCC(C)(C)CC1)[C@H]1C[C@@H](C(=O)N(C)C)N(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2)C1.

What is the InChIKey of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is QNKAYVZZXOYTTK-MBEDZMRZSA-N. The full InChI is InChI=1S/C37H60ClN5O3/c1-35(2,3)41-22-29(25-12-14-26(38)15-13-25)30(23-41)32(44)42-21-28(20-31(42)33(45)40(10)11)43(27-16-18-36(4,5)19-17-27)34(46)37(6,7)24-39(8)9/h12-15,27-31H,16-24H2,1-11H3/t28-,29-,30+,31-/m0/s1.

What are the key properties of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 658.37 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24826077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).