(2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide

C34H39N3O4S — CID 70053718

IUPAC(2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)C(C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H39N3O4S/c1-2-25-42(40,41)34(26-35,29-19-10-5-11-20-29)23-13-12-22-31(38)37-24-14-21-30(37)33(39)36-32(27-15-6-3-7-16-27)28-17-8-4-9-18-28/h3-11,15-20,30,32H,2,12-14,21-25H2,1H3,(H,36,39)/t30-,34?/m1/s1
InChIKeyIWSGPQCBTRCHNV-AMLLJQFGSA-N
MW585.77 g/mol
LogP5.69
Rot. Bonds13

About (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide

(2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide (PubChem CID 70053718) has the molecular formula C34H39N3O4S and a molecular weight of 585.77 g/mol. Its IUPAC name is (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide
PubChem CID70053718
Molecular FormulaC34H39N3O4S
Molecular Weight585.77 g/mol
Exact Mass585.27
IUPAC Name(2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)C(C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H39N3O4S/c1-2-25-42(40,41)34(26-35,29-19-10-5-11-20-29)23-13-12-22-31(38)37-24-14-21-30(37)33(39)36-32(27-15-6-3-7-16-27)28-17-8-4-9-18-28/h3-11,15-20,30,32H,2,12-14,21-25H2,1H3,(H,36,39)/t30-,34?/m1/s1
InChIKeyIWSGPQCBTRCHNV-AMLLJQFGSA-N
XLogP5.69
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide
CID 70053414
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 70049543
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 70051243
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70049908
[2-oxo-2-[2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 175570339
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70051379
(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide
CID 70050338
(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70053809
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide (CID 70053718) is (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide is CCCS(=O)(=O)C(C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide?
The InChIKey is IWSGPQCBTRCHNV-AMLLJQFGSA-N. The full InChI is InChI=1S/C34H39N3O4S/c1-2-25-42(40,41)34(26-35,29-19-10-5-11-20-29)23-13-12-22-31(38)37-24-14-21-30(37)33(39)36-32(27-15-6-3-7-16-27)28-17-8-4-9-18-28/h3-11,15-20,30,32H,2,12-14,21-25H2,1H3,(H,36,39)/t30-,34?/m1/s1.
What are the key properties of (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide?
(2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide has a molecular weight of 585.77 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70053718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).