(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

C34H53F2N4O3+ — CID 87220320

IUPAC(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
SMILESCNC(=O)[C@@H]1C[C@@H](N(C(=O)C(C)(C)C)C2CCC(C)CC2)C[N+]1(C)C(=O)[C@]1(c2ccc(F)cc2F)CCN(C(C)(C)C)C1
InChIInChI=1S/C34H52F2N4O3/c1-22-10-13-24(14-11-22)39(30(42)32(2,3)4)25-19-28(29(41)37-8)40(9,20-25)31(43)34(16-17-38(21-34)33(5,6)7)26-15-12-23(35)18-27(26)36/h12,15,18,22,24-25,28H,10-11,13-14,16-17,19-21H2,1-9H3/p+1/t22?,24?,25-,28+,34-,40?/m1/s1
InChIKeyWGBDRGZCLUGUFN-KWZBGPJUSA-O
MW603.82 g/mol
LogP5.02
Rot. Bonds5

About (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

(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 (PubChem CID 87220320) has the molecular formula C34H53F2N4O3+ and a molecular weight of 603.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87220320
Molecular FormulaC34H53F2N4O3+
Molecular Weight603.82 g/mol
Exact Mass603.41
IUPAC Name(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
SMILESCNC(=O)[C@@H]1C[C@@H](N(C(=O)C(C)(C)C)C2CCC(C)CC2)C[N+]1(C)C(=O)[C@]1(c2ccc(F)cc2F)CCN(C(C)(C)C)C1
InChIInChI=1S/C34H52F2N4O3/c1-22-10-13-24(14-11-22)39(30(42)32(2,3)4)25-19-28(29(41)37-8)40(9,20-25)31(43)34(16-17-38(21-34)33(5,6)7)26-15-12-23(35)18-27(26)36/h12,15,18,22,24-25,28H,10-11,13-14,16-17,19-21H2,1-9H3/p+1/t22?,24?,25-,28+,34-,40?/m1/s1
InChIKeyWGBDRGZCLUGUFN-KWZBGPJUSA-O
XLogP5.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H]1C[C@@H](N(C(=O)C(C)(C)C)C2CCC(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,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?
The InChIKey is WGBDRGZCLUGUFN-KWZBGPJUSA-O. The full InChI is InChI=1S/C34H52F2N4O3/c1-22-10-13-24(14-11-22)39(30(42)32(2,3)4)25-19-28(29(41)37-8)40(9,20-25)31(43)34(16-17-38(21-34)33(5,6)7)26-15-12-23(35)18-27(26)36/h12,15,18,22,24-25,28H,10-11,13-14,16-17,19-21H2,1-9H3/p+1/t22?,24?,25-,28+,34-,40?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.82 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87220320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).