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

C34H52ClN3O3 — CID 24827122

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

N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (PubChem CID 24827122) has the molecular formula C34H52ClN3O3 and a molecular weight of 586.26 g/mol. Its IUPAC name is N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
• PubChem CID: 24827122
• Molecular Formula: C34H52ClN3O3
• Molecular Weight: 586.26 g/mol
• Exact Mass: 585.37
• IUPAC Name: N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
• SMILES: CC(=O)[C@H]1CC(N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C34H52ClN3O3/c1-22(39)29-18-26(38(31(41)32(2,3)4)25-14-16-34(8,9)17-15-25)19-37(29)30(40)28-21-36(33(5,6)7)20-27(28)23-10-12-24(35)13-11-23/h10-13,25-29H,14-21H2,1-9H3/t26?,27-,28+,29+/m0/s1
• InChIKey: NMOGXAMHFSYUDE-WGAJCZKHSA-N
• XLogP: 6.56
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.26
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (CID 24827122) is N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is CC(=O)[C@H]1CC(N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is NMOGXAMHFSYUDE-WGAJCZKHSA-N. The full InChI is InChI=1S/C34H52ClN3O3/c1-22(39)29-18-26(38(31(41)32(2,3)4)25-14-16-34(8,9)17-15-25)19-37(29)30(40)28-21-36(33(5,6)7)20-27(28)23-10-12-24(35)13-11-23/h10-13,25-29H,14-21H2,1-9H3/t26?,27-,28+,29+/m0/s1.

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

N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide has a molecular weight of 586.26 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 24827122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).