(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide

C24H36N2O3 — CID 135300976

IUPAC(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESCCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(C)=O)C1
InChIInChI=1S/C24H36N2O3/c1-3-4-5-6-10-15-23(28)26-16-11-14-21(18-26)24(29)25-22(19(2)27)17-20-12-8-7-9-13-20/h7-9,12-13,21-22H,3-6,10-11,14-18H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
InChIKeyWPFQJFGSXLTEIN-VXKWHMMOSA-N
MW400.56 g/mol
LogP3.90
Rot. Bonds11

About (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide

(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 135300976) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide
PubChem CID135300976
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESCCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(C)=O)C1
InChIInChI=1S/C24H36N2O3/c1-3-4-5-6-10-15-23(28)26-16-11-14-21(18-26)24(29)25-22(19(2)27)17-20-12-8-7-9-13-20/h7-9,12-13,21-22H,3-6,10-11,14-18H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
InChIKeyWPFQJFGSXLTEIN-VXKWHMMOSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.90
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

2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
1-butanoyl-N-(1-hydroxy-3-phenylpropan-2-yl)piperidine-3-carboxamide
CID 109388022
4-[(1-butanoylpiperidine-3-carbonyl)amino]-5-phenylpentanoic acid
CID 120547104
(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
CID 97337442
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 121262767
2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
methyl 1-octadecanoylpiperidine-3-carboxylate
CID 108731341
(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366391
methyl (2S)-3-phenyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 38031986

Frequently Asked Questions

What is the IUPAC name of (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide (CID 135300976) is (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide is CCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(C)=O)C1.
What is the InChIKey of (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide?
The InChIKey is WPFQJFGSXLTEIN-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-3-4-5-6-10-15-23(28)26-16-11-14-21(18-26)24(29)25-22(19(2)27)17-20-12-8-7-9-13-20/h7-9,12-13,21-22H,3-6,10-11,14-18H2,1-2H3,(H,25,29)/t21-,22-/m0/s1.
What are the key properties of (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide?
(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 400.56 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 135300976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).