(4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide

C34H52ClN4O4+ — CID 91373603

About (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide

(4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide (PubChem CID 91373603) has the molecular formula C34H52ClN4O4+ and a molecular weight of 616.27 g/mol. Its IUPAC name is (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide
• PubChem CID: 91373603
• Molecular Formula: C34H52ClN4O4+
• Molecular Weight: 616.27 g/mol
• Exact Mass: 615.37
• IUPAC Name: (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide
• SMILES: CC1CCC(N(C(=O)C2CCOCC2)[C@H]2CC(C)[N+](C(N)=O)(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3)C2)CC1
• InChI: InChI=1S/C34H51ClN4O4/c1-22-6-12-27(13-7-22)38(31(40)25-14-16-43-17-15-25)28-18-23(2)39(21-28,33(36)42)32(41)30-20-37(34(3,4)5)19-29(30)24-8-10-26(35)11-9-24/h8-11,22-23,25,27-30H,6-7,12-21H2,1-5H3,(H-,36,42)/p+1/t22?,23?,27?,28-,29-,30+,39?/m0/s1
• InChIKey: WRFGOXZLXAXIEL-FZIFDTIXSA-O
• XLogP: 5.57
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.27
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
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 (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide?

The IUPAC name of (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide (CID 91373603) is (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide.

What is the SMILES notation for (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide?

The canonical SMILES for (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide is CC1CCC(N(C(=O)C2CCOCC2)[C@H]2CC(C)[N+](C(N)=O)(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3)C2)CC1.

What is the InChIKey of (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide?

The InChIKey is WRFGOXZLXAXIEL-FZIFDTIXSA-O. The full InChI is InChI=1S/C34H51ClN4O4/c1-22-6-12-27(13-7-22)38(31(40)25-14-16-43-17-15-25)28-18-23(2)39(21-28,33(36)42)32(41)30-20-37(34(3,4)5)19-29(30)24-8-10-26(35)11-9-24/h8-11,22-23,25,27-30H,6-7,12-21H2,1-5H3,(H-,36,42)/p+1/t22?,23?,27?,28-,29-,30+,39?/m0/s1.

What are the key properties of (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide?

(4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide has a molecular weight of 616.27 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-2-methyl-4-[(4-methylcyclohexyl)-(oxane-4-carbonyl)amino]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91373603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).