(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

C35H53F2N4O4+ — CID 87220377

IUPAC(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
SMILESCNC(=O)[C@@H]1C[C@H](N(C(=O)[C@@H]2CCCO2)C2CCC(C)(C)CC2)C[N+]1(C)C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C35H52F2N4O4/c1-34(2,3)39-19-26(25-11-10-22(36)17-28(25)37)27(20-39)33(44)41(7)21-24(18-29(41)31(42)38-6)40(32(43)30-9-8-16-45-30)23-12-14-35(4,5)15-13-23/h10-11,17,23-24,26-27,29-30H,8-9,12-16,18-21H2,1-7H3/p+1/t24-,26-,27+,29-,30-,41?/m0/s1
InChIKeyIDLBPDCMPYIMIO-KXMIQVOISA-O
MW631.83 g/mol
LogP4.62
Rot. Bonds6

About (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

(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 (PubChem CID 87220377) has the molecular formula C35H53F2N4O4+ and a molecular weight of 631.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87220377
Molecular FormulaC35H53F2N4O4+
Molecular Weight631.83 g/mol
Exact Mass631.40
IUPAC Name(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
SMILESCNC(=O)[C@@H]1C[C@H](N(C(=O)[C@@H]2CCCO2)C2CCC(C)(C)CC2)C[N+]1(C)C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C35H52F2N4O4/c1-34(2,3)39-19-26(25-11-10-22(36)17-28(25)37)27(20-39)33(44)41(7)21-24(18-29(41)31(42)38-6)40(32(43)30-9-8-16-45-30)23-12-14-35(4,5)15-13-23/h10-11,17,23-24,26-27,29-30H,8-9,12-16,18-21H2,1-7H3/p+1/t24-,26-,27+,29-,30-,41?/m0/s1
InChIKeyIDLBPDCMPYIMIO-KXMIQVOISA-O
XLogP4.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.83
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 87220359
(2S)-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-methylcyclohexyl)oxolane-2-carboxamide
CID 46236024
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
(2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 46219678
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-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 140550951
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,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 67357981
(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 58432585
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H]1C[C@H](N(C(=O)[C@@H]2CCCO2)C2CCC(C)(C)CC2)C[N+]1(C)C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (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?
The InChIKey is IDLBPDCMPYIMIO-KXMIQVOISA-O. The full InChI is InChI=1S/C35H52F2N4O4/c1-34(2,3)39-19-26(25-11-10-22(36)17-28(25)37)27(20-39)33(44)41(7)21-24(18-29(41)31(42)38-6)40(32(43)30-9-8-16-45-30)23-12-14-35(4,5)15-13-23/h10-11,17,23-24,26-27,29-30H,8-9,12-16,18-21H2,1-7H3/p+1/t24-,26-,27+,29-,30-,41?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 631.83 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 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-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87220377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).