N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide

C33H52ClN3O2 — CID 66970974

About N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide

N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (PubChem CID 66970974) has the molecular formula C33H52ClN3O2 and a molecular weight of 558.25 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
• PubChem CID: 66970974
• Molecular Formula: C33H52ClN3O2
• Molecular Weight: 558.25 g/mol
• Exact Mass: 557.37
• IUPAC Name: N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
• SMILES: C[C@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@H]1CCN(C(C)(C)C)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C33H52ClN3O2/c1-22-20-26(37(30(39)31(2,3)4)25-14-17-33(8,9)18-15-25)21-35(22)29(38)27-16-19-36(32(5,6)7)28(27)23-10-12-24(34)13-11-23/h10-13,22,25-28H,14-21H2,1-9H3/t22-,26-,27-,28?/m0/s1
• InChIKey: NTIUQHKXKIYWMA-DHHUMKTGSA-N
• XLogP: 7.33
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.25
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?

The IUPAC name of N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (CID 66970974) is N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?

The canonical SMILES for N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is C[C@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@H]1CCN(C(C)(C)C)C1c1ccc(Cl)cc1.

What is the InChIKey of N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?

The InChIKey is NTIUQHKXKIYWMA-DHHUMKTGSA-N. The full InChI is InChI=1S/C33H52ClN3O2/c1-22-20-26(37(30(39)31(2,3)4)25-14-17-33(8,9)18-15-25)21-35(22)29(38)27-16-19-36(32(5,6)7)28(27)23-10-12-24(34)13-11-23/h10-13,22,25-28H,14-21H2,1-9H3/t22-,26-,27-,28?/m0/s1.

What are the key properties of N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?

N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide has a molecular weight of 558.25 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 66970974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).