(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide

C26H39N3O3 — CID 51071438

IUPAC(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide
SMILESCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC1CCC(NC(=O)c2ccccc2)CC1
InChIInChI=1S/C26H39N3O3/c1-2-3-4-5-9-14-24(30)29-19-10-13-23(29)26(32)28-22-17-15-21(16-18-22)27-25(31)20-11-7-6-8-12-20/h6-8,11-12,21-23H,2-5,9-10,13-19H2,1H3,(H,27,31)(H,28,32)/t21?,22?,23-/m0/s1
InChIKeyNXGKLFCJAAWQMW-VNXZQDSDSA-N
MW441.62 g/mol
LogP4.20
Rot. Bonds10

About (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide

(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide (PubChem CID 51071438) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide
PubChem CID51071438
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide
SMILESCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC1CCC(NC(=O)c2ccccc2)CC1
InChIInChI=1S/C26H39N3O3/c1-2-3-4-5-9-14-24(30)29-19-10-13-23(29)26(32)28-22-17-15-21(16-18-22)27-25(31)20-11-7-6-8-12-20/h6-8,11-12,21-23H,2-5,9-10,13-19H2,1H3,(H,27,31)(H,28,32)/t21?,22?,23-/m0/s1
InChIKeyNXGKLFCJAAWQMW-VNXZQDSDSA-N
XLogP4.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 51071427
(2R)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105589
(2S)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 51071444
(2S)-N-(4-benzamidocyclohexyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 51071442
(2S)-1-butanoyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833452
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
1-(5-chloropentanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 54875325
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
N-cyclopropyl-1-(3-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 136523602
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
1-(3-aminopropanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 60939858

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide (CID 51071438) is (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide is CCCCCCCC(=O)N1CCC[C@H]1C(=O)NC1CCC(NC(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide?
The InChIKey is NXGKLFCJAAWQMW-VNXZQDSDSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-2-3-4-5-9-14-24(30)29-19-10-13-23(29)26(32)28-22-17-15-21(16-18-22)27-25(31)20-11-7-6-8-12-20/h6-8,11-12,21-23H,2-5,9-10,13-19H2,1H3,(H,27,31)(H,28,32)/t21?,22?,23-/m0/s1.
What are the key properties of (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide?
(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 51071438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).