(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide

C28H36N2O3 — CID 10138683

IUPAC(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36N2O3/c1-4-28(2,3)25(31)27(33)30-20-12-11-17-24(30)26(32)29-19-18-23(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyBSZHHQAWHNWNHZ-DEOSSOPVSA-N
MW448.61 g/mol
LogP4.71
Rot. Bonds9

About (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide (PubChem CID 10138683) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide
PubChem CID10138683
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H36N2O3/c1-4-28(2,3)25(31)27(33)30-20-12-11-17-24(30)26(32)29-19-18-23(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3,(H,29,32)/t24-/m0/s1
InChIKeyBSZHHQAWHNWNHZ-DEOSSOPVSA-N
XLogP4.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 9906804
3,6-Dibenzyl-2,5-dioxopiperazine
CID 16829
Phenylalanylphenylalanylamide
CID 85169
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460
Ac-Phe-Phe-NH2
CID 11100291
beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
CID 25271577
Banyu CPTP
CID 11039424
N-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(3,3,3-triphenylpropanoylamino)hexanamide
CID 11767229
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 132225744
(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(1S,2R)-2-phenylcyclopropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 138520730

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide (CID 10138683) is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide?
The InChIKey is BSZHHQAWHNWNHZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-4-28(2,3)25(31)27(33)30-20-12-11-17-24(30)26(32)29-19-18-23(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3,(H,29,32)/t24-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide?
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3,3-diphenylpropyl)piperidine-2-carboxamide is sourced from PubChem (CID 10138683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).