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

C33H52ClN3O3 — CID 24827026

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

N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (PubChem CID 24827026) has the molecular formula C33H52ClN3O3 and a molecular weight of 574.25 g/mol. Its IUPAC name is N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
• PubChem CID: 24827026
• Molecular Formula: C33H52ClN3O3
• Molecular Weight: 574.25 g/mol
• Exact Mass: 573.37
• IUPAC Name: N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
• SMILES: CC1(C)CCC(N(C(=O)C(C)(C)C)C2C[C@@H](CO)N(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3)C2)CC1
• InChI: InChI=1S/C33H52ClN3O3/c1-31(2,3)30(40)37(24-13-15-33(7,8)16-14-24)25-17-26(21-38)36(18-25)29(39)28-20-35(32(4,5)6)19-27(28)22-9-11-23(34)12-10-22/h9-12,24-28,38H,13-21H2,1-8H3/t25?,26-,27-,28+/m0/s1
• InChIKey: RACKFTJXDJBUGF-KZSDCHHKSA-N
• XLogP: 5.96
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.25
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (CID 24827026) is N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is CC1(C)CCC(N(C(=O)C(C)(C)C)C2C[C@@H](CO)N(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3)C2)CC1.

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

The InChIKey is RACKFTJXDJBUGF-KZSDCHHKSA-N. The full InChI is InChI=1S/C33H52ClN3O3/c1-31(2,3)30(40)37(24-13-15-33(7,8)16-14-24)25-17-26(21-38)36(18-25)29(39)28-20-35(32(4,5)6)19-27(28)22-9-11-23(34)12-10-22/h9-12,24-28,38H,13-21H2,1-8H3/t25?,26-,27-,28+/m0/s1.

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

N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide has a molecular weight of 574.25 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 24827026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).