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

C32H50ClN3O2 — CID 90717543

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

N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (PubChem CID 90717543) has the molecular formula C32H50ClN3O2 and a molecular weight of 544.22 g/mol. Its IUPAC name is N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
• PubChem CID: 90717543
• Molecular Formula: C32H50ClN3O2
• Molecular Weight: 544.22 g/mol
• Exact Mass: 543.36
• IUPAC Name: N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
• SMILES: CC1(C)CCC(N(C(=O)C(C)(C)C)[C@H]2CCN(C(=O)[C@]3(c4ccc(Cl)cc4)CCN(C(C)(C)C)C3)C2)CC1
• InChI: InChI=1S/C32H50ClN3O2/c1-29(2,3)27(37)36(25-13-16-31(7,8)17-14-25)26-15-19-34(21-26)28(38)32(23-9-11-24(33)12-10-23)18-20-35(22-32)30(4,5)6/h9-12,25-26H,13-22H2,1-8H3/t26-,32+/m0/s1
• InChIKey: PMNBAEWUWYOEFX-XYFQYJLHSA-N
• XLogP: 6.53
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.22
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (CID 90717543) is N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is CC1(C)CCC(N(C(=O)C(C)(C)C)[C@H]2CCN(C(=O)[C@]3(c4ccc(Cl)cc4)CCN(C(C)(C)C)C3)C2)CC1.

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

The InChIKey is PMNBAEWUWYOEFX-XYFQYJLHSA-N. The full InChI is InChI=1S/C32H50ClN3O2/c1-29(2,3)27(37)36(25-13-16-31(7,8)17-14-25)26-15-19-34(21-26)28(38)32(23-9-11-24(33)12-10-23)18-20-35(22-32)30(4,5)6/h9-12,25-26H,13-22H2,1-8H3/t26-,32+/m0/s1.

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

N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide has a molecular weight of 544.22 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 90717543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).