(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide

C28H41N3O2 — CID 70049543

IUPAC(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
SMILESCC1CCC(NC(=O)[C@H]2CCCN2C(=O)CCCCC(C#N)(c2ccccc2)C(C)C)CC1
InChIInChI=1S/C28H41N3O2/c1-21(2)28(20-29,23-10-5-4-6-11-23)18-8-7-13-26(32)31-19-9-12-25(31)27(33)30-24-16-14-22(3)15-17-24/h4-6,10-11,21-22,24-25H,7-9,12-19H2,1-3H3,(H,30,33)/t22?,24?,25-,28?/m1/s1
InChIKeyCEALPZFIUKSLGP-CGRAWJLISA-N
MW451.66 g/mol
LogP5.35
Rot. Bonds9

About (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide

(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide (PubChem CID 70049543) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
PubChem CID70049543
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
SMILESCC1CCC(NC(=O)[C@H]2CCCN2C(=O)CCCCC(C#N)(c2ccccc2)C(C)C)CC1
InChIInChI=1S/C28H41N3O2/c1-21(2)28(20-29,23-10-5-4-6-11-23)18-8-7-13-26(32)31-19-9-12-25(31)27(33)30-24-16-14-22(3)15-17-24/h4-6,10-11,21-22,24-25H,7-9,12-19H2,1-3H3,(H,30,33)/t22?,24?,25-,28?/m1/s1
InChIKeyCEALPZFIUKSLGP-CGRAWJLISA-N
XLogP5.35
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 70051243
(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70053809
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70049908
(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide
CID 70050338
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70051379
(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide
CID 51071438
(2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide
CID 70053718
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
(2S)-1-butanoyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833452
1-(5-chloropentanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 54875325
(2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide
CID 70053414
N-cyclopropyl-1-(3-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 136523602

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide (CID 70049543) is (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide is CC1CCC(NC(=O)[C@H]2CCCN2C(=O)CCCCC(C#N)(c2ccccc2)C(C)C)CC1.
What is the InChIKey of (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide?
The InChIKey is CEALPZFIUKSLGP-CGRAWJLISA-N. The full InChI is InChI=1S/C28H41N3O2/c1-21(2)28(20-29,23-10-5-4-6-11-23)18-8-7-13-26(32)31-19-9-12-25(31)27(33)30-24-16-14-22(3)15-17-24/h4-6,10-11,21-22,24-25H,7-9,12-19H2,1-3H3,(H,30,33)/t22?,24?,25-,28?/m1/s1.
What are the key properties of (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide?
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide has a molecular weight of 451.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70049543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).