1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide

C36H57ClN4O3 — CID 24826755

IUPAC1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
SMILESCCN(C)C(=O)C1CC(N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C36H57ClN4O3/c1-11-38(10)32(43)30-20-27(41(33(44)34(2,3)4)26-16-18-36(8,9)19-17-26)21-40(30)31(42)29-23-39(35(5,6)7)22-28(29)24-12-14-25(37)15-13-24/h12-15,26-30H,11,16-23H2,1-10H3/t27?,28-,29+,30?/m0/s1
InChIKeyHERKWSYAHWSAND-OECQFWGQSA-N
MW629.33 g/mol
LogP6.45
Rot. Bonds6

About 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide

1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 24826755) has the molecular formula C36H57ClN4O3 and a molecular weight of 629.33 g/mol. Its IUPAC name is 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
PubChem CID24826755
Molecular FormulaC36H57ClN4O3
Molecular Weight629.33 g/mol
Exact Mass628.41
IUPAC Name1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
SMILESCCN(C)C(=O)C1CC(N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C36H57ClN4O3/c1-11-38(10)32(43)30-20-27(41(33(44)34(2,3)4)26-16-18-36(8,9)19-17-26)21-40(30)31(42)29-23-39(35(5,6)7)22-28(29)24-12-14-25(37)15-13-24/h12-15,26-30H,11,16-23H2,1-10H3/t27?,28-,29+,30?/m0/s1
InChIKeyHERKWSYAHWSAND-OECQFWGQSA-N
XLogP6.45
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.33
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 24827122
N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 24827026
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide
CID 24826840
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[[3-(dimethylamino)-2,2-dimethylpropanoyl]-(4,4-dimethylcyclohexyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24826077
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24826517
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)acetamide
CID 46235867
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24826348
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 91387164
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid
CID 165023927
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
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-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 169431841

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide (CID 24826755) is 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide is CCN(C)C(=O)C1CC(N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HERKWSYAHWSAND-OECQFWGQSA-N. The full InChI is InChI=1S/C36H57ClN4O3/c1-11-38(10)32(43)30-20-27(41(33(44)34(2,3)4)26-16-18-36(8,9)19-17-26)21-40(30)31(42)29-23-39(35(5,6)7)22-28(29)24-12-14-25(37)15-13-24/h12-15,26-30H,11,16-23H2,1-10H3/t27?,28-,29+,30?/m0/s1.
What are the key properties of 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide?
1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 629.33 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24826755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).