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

C35H53F2N4O5+ — CID 87670980

About (2S,4S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87670980) has the molecular formula C35H53F2N4O5+ and a molecular weight of 647.83 g/mol. Its IUPAC name is (2S,4S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87670980
• Molecular Formula: C35H53F2N4O5+
• Molecular Weight: 647.83 g/mol
• Exact Mass: 647.40
• IUPAC Name: (2S,4S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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(=O)C(C)C)C[C@H]1c1ccc(F)cc1F
• InChI: InChI=1S/C35H52F2N4O5/c1-21(2)31(44)39-17-26(25-10-9-22(36)15-28(25)37)27(18-39)32(45)41(8)19-24(16-29(41)30(43)38-7)40(33(46)35(5,6)20-42)23-11-13-34(3,4)14-12-23/h9-10,15,21,23-24,26-27,29,42H,11-14,16-20H2,1-8H3/p+1/t24-,26-,27+,29-,41?/m0/s1
• InChIKey: ALXAAXLQGGNXRF-UEHJZHSZSA-O
• XLogP: 3.84
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.83
LogP ≤ 5	3.84
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)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87670980) is (2S,4S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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(=O)C(C)C)C[C@H]1c1ccc(F)cc1F.

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

The InChIKey is ALXAAXLQGGNXRF-UEHJZHSZSA-O. The full InChI is InChI=1S/C35H52F2N4O5/c1-21(2)31(44)39-17-26(25-10-9-22(36)15-28(25)37)27(18-39)32(45)41(8)19-24(16-29(41)30(43)38-7)40(33(46)35(5,6)20-42)23-11-13-34(3,4)14-12-23/h9-10,15,21,23-24,26-27,29,42H,11-14,16-20H2,1-8H3/p+1/t24-,26-,27+,29-,41?/m0/s1.

What are the key properties of (2S,4S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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 647.83 g/mol, XLogP of 3.84, 8 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)-4-(2,4-difluorophenyl)-1-(2-methylpropanoyl)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 87670980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).