(2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide

C36H57F2N4O4+ — CID 91558951

IUPAC(2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CO)C2CCC(C)(C)CC2)C[N+]1(C)C(=O)[C@]1(c2ccc(F)cc2F)CCN(C(C)(C)C)C1
InChIInChI=1S/C36H56F2N4O4/c1-10-39-30(44)29-20-26(41(31(45)35(7,8)23-43)25-13-15-34(5,6)16-14-25)21-42(29,9)32(46)36(17-18-40(22-36)33(2,3)4)27-12-11-24(37)19-28(27)38/h11-12,19,25-26,29,43H,10,13-18,20-23H2,1-9H3/p+1/t26-,29-,36+,42?/m0/s1
InChIKeyVYISFCJMICBRIY-RMTRIJNQSA-O
MW647.87 g/mol
LogP4.77
Rot. Bonds8

About (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide

(2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide (PubChem CID 91558951) has the molecular formula C36H57F2N4O4+ and a molecular weight of 647.87 g/mol. Its IUPAC name is (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide
PubChem CID91558951
Molecular FormulaC36H57F2N4O4+
Molecular Weight647.87 g/mol
Exact Mass647.43
IUPAC Name(2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CO)C2CCC(C)(C)CC2)C[N+]1(C)C(=O)[C@]1(c2ccc(F)cc2F)CCN(C(C)(C)C)C1
InChIInChI=1S/C36H56F2N4O4/c1-10-39-30(44)29-20-26(41(31(45)35(7,8)23-43)25-13-15-34(5,6)16-14-25)21-42(29,9)32(46)36(17-18-40(22-36)33(2,3)4)27-12-11-24(37)19-28(27)38/h11-12,19,25-26,29,43H,10,13-18,20-23H2,1-9H3/p+1/t26-,29-,36+,42?/m0/s1
InChIKeyVYISFCJMICBRIY-RMTRIJNQSA-O
XLogP4.77
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.87
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2,2-dimethylpropanoyl-(4-methylcyclohexyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 87220320
(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
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 87220377
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-difluorocyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24826591
(3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide
CID 24826434
S-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate
CID 87220210
N-[(3S)-1-[(3S)-1-tert-butyl-3-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 90717543
O-[3-[[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-[ethyl(methyl)carbamoyl]pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl] ethanethioate
CID 24826158
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
CID 86761572
N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46220024
N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46236030
N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 66971053

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide (CID 91558951) is (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)CO)C2CCC(C)(C)CC2)C[N+]1(C)C(=O)[C@]1(c2ccc(F)cc2F)CCN(C(C)(C)C)C1.
What is the InChIKey of (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide?
The InChIKey is VYISFCJMICBRIY-RMTRIJNQSA-O. The full InChI is InChI=1S/C36H56F2N4O4/c1-10-39-30(44)29-20-26(41(31(45)35(7,8)23-43)25-13-15-34(5,6)16-14-25)21-42(29,9)32(46)36(17-18-40(22-36)33(2,3)4)27-12-11-24(37)19-28(27)38/h11-12,19,25-26,29,43H,10,13-18,20-23H2,1-9H3/p+1/t26-,29-,36+,42?/m0/s1.
What are the key properties of (2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide?
(2S,4S)-1-[(3S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 647.87 g/mol, XLogP of 4.77, 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)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N-ethyl-1-methylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 91558951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).