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

C39H55ClN4O3 — CID 24826840

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

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide (PubChem CID 24826840) has the molecular formula C39H55ClN4O3 and a molecular weight of 663.35 g/mol. Its IUPAC name is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide
• PubChem CID: 24826840
• Molecular Formula: C39H55ClN4O3
• Molecular Weight: 663.35 g/mol
• Exact Mass: 662.40
• IUPAC Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide
• SMILES: CC1(C)CCC(N(C(=O)C(C)(C)C)[C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3)C2)CC1
• InChI: InChI=1S/C39H55ClN4O3/c1-37(2,3)36(47)44(29-18-20-39(7,8)21-19-29)30-22-33(34(45)41-28-12-10-9-11-13-28)43(23-30)35(46)32-25-42(38(4,5)6)24-31(32)26-14-16-27(40)17-15-26/h9-17,29-33H,18-25H2,1-8H3,(H,41,45)/t30-,31-,32+,33-/m0/s1
• InChIKey: SAWFWDFBQVDBDS-SSNHPIBPSA-N
• XLogP: 7.61
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.35
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide (CID 24826840) is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide is CC1(C)CCC(N(C(=O)C(C)(C)C)[C@H]2C[C@@H](C(=O)Nc3ccccc3)N(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3)C2)CC1.

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

The InChIKey is SAWFWDFBQVDBDS-SSNHPIBPSA-N. The full InChI is InChI=1S/C39H55ClN4O3/c1-37(2,3)36(47)44(29-18-20-39(7,8)21-19-29)30-22-33(34(45)41-28-12-10-9-11-13-28)43(23-30)35(46)32-25-42(38(4,5)6)24-31(32)26-14-16-27(40)17-15-26/h9-17,29-33H,18-25H2,1-8H3,(H,41,45)/t30-,31-,32+,33-/m0/s1.

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

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 663.35 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24826840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).