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

C31H41N3O2 — CID 70051243

IUPAC(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)CCCCC(C#N)(c1ccccc1)C(C)C
InChIInChI=1S/C31H41N3O2/c1-24(2)31(23-32,27-15-8-5-9-16-27)21-11-10-18-29(35)34-22-12-17-28(34)30(36)33-25(3)19-20-26-13-6-4-7-14-26/h4-9,13-16,24-25,28H,10-12,17-22H2,1-3H3,(H,33,36)/t25?,28-,31?/m1/s1
InChIKeySWILDDGJNAYBKC-DPPLCSQNSA-N
MW487.69 g/mol
LogP5.79
Rot. Bonds12

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

(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 70051243) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
PubChem CID70051243
Molecular FormulaC31H41N3O2
Molecular Weight487.69 g/mol
Exact Mass487.32
IUPAC Name(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)CCCCC(C#N)(c1ccccc1)C(C)C
InChIInChI=1S/C31H41N3O2/c1-24(2)31(23-32,27-15-8-5-9-16-27)21-11-10-18-29(35)34-22-12-17-28(34)30(36)33-25(3)19-20-26-13-6-4-7-14-26/h4-9,13-16,24-25,28H,10-12,17-22H2,1-3H3,(H,33,36)/t25?,28-,31?/m1/s1
InChIKeySWILDDGJNAYBKC-DPPLCSQNSA-N
XLogP5.79
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.79
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-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 70049543
(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70053809
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051
(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide
CID 70050338
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70049908
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70051379
(2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide
CID 70053718
1-methylsulfonyl-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 51240572
(2R)-N-benzhydryl-1-(6-cyano-7-methyl-6-thiophen-2-ylsulfonyloctanoyl)pyrrolidine-2-carboxamide
CID 70053414
(2S)-N-[(2R)-2-cyanopropyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95765004
N,N-dimethyl-1-(3-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 86866237
(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 15941810

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide (CID 70051243) is (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide is CC(CCc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)CCCCC(C#N)(c1ccccc1)C(C)C.
What is the InChIKey of (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is SWILDDGJNAYBKC-DPPLCSQNSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-24(2)31(23-32,27-15-8-5-9-16-27)21-11-10-18-29(35)34-22-12-17-28(34)30(36)33-25(3)19-20-26-13-6-4-7-14-26/h4-9,13-16,24-25,28H,10-12,17-22H2,1-3H3,(H,33,36)/t25?,28-,31?/m1/s1.
What are the key properties of (2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide?
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 487.69 g/mol, XLogP of 5.79, 12 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-phenylbutan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70051243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).