(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide

C31H49N3O4 — CID 51071427

IUPAC(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC1CCC(NC(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C31H49N3O4/c1-3-4-5-6-7-8-9-10-11-14-29(35)34-23-12-13-28(34)31(37)33-26-19-17-25(18-20-26)32-30(36)24-15-21-27(38-2)22-16-24/h15-16,21-22,25-26,28H,3-14,17-20,23H2,1-2H3,(H,32,36)(H,33,37)/t25?,26?,28-/m0/s1
InChIKeyHFWQPSVHYFACMR-ZRZZZMTFSA-N
MW527.75 g/mol
LogP5.76
Rot. Bonds15

About (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide

(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 51071427) has the molecular formula C31H49N3O4 and a molecular weight of 527.75 g/mol. Its IUPAC name is (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID51071427
Molecular FormulaC31H49N3O4
Molecular Weight527.75 g/mol
Exact Mass527.37
IUPAC Name(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC1CCC(NC(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C31H49N3O4/c1-3-4-5-6-7-8-9-10-11-14-29(35)34-23-12-13-28(34)31(37)33-26-19-17-25(18-20-26)32-30(36)24-15-21-27(38-2)22-16-24/h15-16,21-22,25-26,28H,3-14,17-20,23H2,1-2H3,(H,32,36)(H,33,37)/t25?,26?,28-/m0/s1
InChIKeyHFWQPSVHYFACMR-ZRZZZMTFSA-N
XLogP5.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(4-benzamidocyclohexyl)-1-octanoylpyrrolidine-2-carboxamide
CID 51071438
(2S)-N-cyclohexyl-1-[5-(4-methoxyphenyl)pentanoyl]pyrrolidine-2-carboxamide
CID 110305780
(2R)-1-(3-chlorobenzoyl)-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 24717437
(2S)-1-butanoyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833452
(2S)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 51071444
(2R)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105589
(2R)-N-cyclopropyl-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 94061711
(2R)-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46105668
1-(5-chloropentanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 54875325
(2S)-N-(4-benzamidocyclohexyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 51071442
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 51071501

Frequently Asked Questions

What is the IUPAC name of (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide (CID 51071427) is (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC1CCC(NC(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is HFWQPSVHYFACMR-ZRZZZMTFSA-N. The full InChI is InChI=1S/C31H49N3O4/c1-3-4-5-6-7-8-9-10-11-14-29(35)34-23-12-13-28(34)31(37)33-26-19-17-25(18-20-26)32-30(36)24-15-21-27(38-2)22-16-24/h15-16,21-22,25-26,28H,3-14,17-20,23H2,1-2H3,(H,32,36)(H,33,37)/t25?,26?,28-/m0/s1.
What are the key properties of (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide?
(2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 527.75 g/mol, XLogP of 5.76, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-dodecanoyl-N-[4-[(4-methoxybenzoyl)amino]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51071427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).