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

C35H56ClN4O4+ — CID 87220359

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

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87220359) has the molecular formula C35H56ClN4O4+ and a molecular weight of 632.31 g/mol. Its IUPAC name is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87220359
• Molecular Formula: C35H56ClN4O4+
• Molecular Weight: 632.31 g/mol
• Exact Mass: 631.40
• IUPAC Name: (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CO)C2CCC(C)(C)CC2)C[N+]1(C)C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C35H55ClN4O4/c1-33(2,3)38-19-27(23-10-12-24(36)13-11-23)28(20-38)31(43)40(9)21-26(18-29(40)30(42)37-8)39(32(44)35(6,7)22-41)25-14-16-34(4,5)17-15-25/h10-13,25-29,41H,14-22H2,1-9H3/p+1/t26-,27-,28+,29-,40?/m0/s1
• InChIKey: LWDVXNFDBZLVLD-LUCOJHNISA-O
• XLogP: 4.83
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.31
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87220359) is (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-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)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CO)C2CCC(C)(C)CC2)C[N+]1(C)C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is LWDVXNFDBZLVLD-LUCOJHNISA-O. The full InChI is InChI=1S/C35H55ClN4O4/c1-33(2,3)38-19-27(23-10-12-24(36)13-11-23)28(20-38)31(43)40(9)21-26(18-29(40)30(42)37-8)39(32(44)35(6,7)22-41)25-14-16-34(4,5)17-15-25/h10-13,25-29,41H,14-22H2,1-9H3/p+1/t26-,27-,28+,29-,40?/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)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 632.31 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87220359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).