(2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide

C32H37N3O4S2 — CID 70053414

IUPAC(2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C32H37N3O4S2/c1-24(2)32(23-33,41(38,39)29-19-12-22-40-29)20-10-9-18-28(36)35-21-11-17-27(35)31(37)34-30(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-8,12-16,19,22,24,27,30H,9-11,17-18,20-21H2,1-2H3,(H,34,37)/t27-,32?/m1/s1
InChIKeyLXXDCECJZCBKFC-XIDOUCRZSA-N
MW591.80 g/mol
LogP5.90
Rot. Bonds12

About (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide

(2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide (PubChem CID 70053414) has the molecular formula C32H37N3O4S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide
PubChem CID70053414
Molecular FormulaC32H37N3O4S2
Molecular Weight591.80 g/mol
Exact Mass591.22
IUPAC Name(2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)C(C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C32H37N3O4S2/c1-24(2)32(23-33,41(38,39)29-19-12-22-40-29)20-10-9-18-28(36)35-21-11-17-27(35)31(37)34-30(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-8,12-16,19,22,24,27,30H,9-11,17-18,20-21H2,1-2H3,(H,34,37)/t27-,32?/m1/s1
InChIKeyLXXDCECJZCBKFC-XIDOUCRZSA-N
XLogP5.90
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide
CID 70053718
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 70051243
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 70049543
[2-oxo-2-[2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 175570339
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70049908
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
(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
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide (CID 70053414) is (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide is CC(C)C(C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1cccs1.
What is the InChIKey of (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide?
The InChIKey is LXXDCECJZCBKFC-XIDOUCRZSA-N. The full InChI is InChI=1S/C32H37N3O4S2/c1-24(2)32(23-33,41(38,39)29-19-12-22-40-29)20-10-9-18-28(36)35-21-11-17-27(35)31(37)34-30(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-8,12-16,19,22,24,27,30H,9-11,17-18,20-21H2,1-2H3,(H,34,37)/t27-,32?/m1/s1.
What are the key properties of (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide?
(2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide has a molecular weight of 591.80 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70053414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).