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

C31H47ClN4O3 — CID 24826348

IUPAC(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H47ClN4O3/c1-30(2,3)29(39)36(22-12-14-31(4,5)15-13-22)23-16-26(28(38)34(6)7)35(19-23)27(37)25-18-33-17-24(25)20-8-10-21(32)11-9-20/h8-11,22-26,33H,12-19H2,1-7H3/t23-,24-,25+,26-/m0/s1
InChIKeyICNSOVYFCPSBNZ-SSUZURRFSA-N
MW559.20 g/mol
LogP4.54
Rot. Bonds5

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

(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 24826348) has the molecular formula C31H47ClN4O3 and a molecular weight of 559.20 g/mol. Its IUPAC name is (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID24826348
Molecular FormulaC31H47ClN4O3
Molecular Weight559.20 g/mol
Exact Mass558.33
IUPAC Name(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H47ClN4O3/c1-30(2,3)29(39)36(22-12-14-31(4,5)15-13-22)23-16-26(28(38)34(6)7)35(19-23)27(37)25-18-33-17-24(25)20-8-10-21(32)11-9-20/h8-11,22-26,33H,12-19H2,1-7H3/t23-,24-,25+,26-/m0/s1
InChIKeyICNSOVYFCPSBNZ-SSUZURRFSA-N
XLogP4.54
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.20
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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-[(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
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
(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)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide
CID 24826840
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
N-[(3S,5S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-methylpyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 66970974
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
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
N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide
CID 46234498
N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide
CID 46219559
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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is ICNSOVYFCPSBNZ-SSUZURRFSA-N. The full InChI is InChI=1S/C31H47ClN4O3/c1-30(2,3)29(39)36(22-12-14-31(4,5)15-13-22)23-16-26(28(38)34(6)7)35(19-23)27(37)25-18-33-17-24(25)20-8-10-21(32)11-9-20/h8-11,22-26,33H,12-19H2,1-7H3/t23-,24-,25+,26-/m0/s1.
What are the key properties of (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 559.20 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24826348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).