(1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide

C32H28N2O3 — CID 177394286

IUPAC(1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1[C@H](c2cccc3ccccc23)[C@@]12CN(Cc1ccccc1)C(=O)C2=O)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-21(23-13-6-3-7-14-23)33-30(36)28-27(26-18-10-16-24-15-8-9-17-25(24)26)32(28)20-34(31(37)29(32)35)19-22-11-4-2-5-12-22/h2-18,21,27-28H,19-20H2,1H3,(H,33,36)/t21-,27-,28+,32-/m0/s1
InChIKeyUNCPROYWJKWLSB-CBSKOZNESA-N
MW488.59 g/mol
LogP5.03
Rot. Bonds6

About (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide

(1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 177394286) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide
PubChem CID177394286
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name(1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide
SMILESC[C@H](NC(=O)[C@H]1[C@H](c2cccc3ccccc23)[C@@]12CN(Cc1ccccc1)C(=O)C2=O)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-21(23-13-6-3-7-14-23)33-30(36)28-27(26-18-10-16-24-15-8-9-17-25(24)26)32(28)20-34(31(37)29(32)35)19-22-11-4-2-5-12-22/h2-18,21,27-28H,19-20H2,1H3,(H,33,36)/t21-,27-,28+,32-/m0/s1
InChIKeyUNCPROYWJKWLSB-CBSKOZNESA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide with MolForge

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Related Compounds

(3R)-1-benzyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 68914192
(3S)-1-benzyl-N-(1-naphthalen-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 174554990
(3S)-1-benzyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 68914467
(2R)-1-benzyl-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7101898
2,2-dimethyl-3-(1-phenylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835939
tert-butyl (1S,2R,3R)-6-benzyl-1-(3,4-dichlorophenyl)-4,5-dioxo-6-azaspiro[2.4]heptane-2-carboxylate
CID 132579586
(1-benzyl-4,4-dimethyl-2-oxopyrrolidin-3-yl) N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 10029243
5-benzyl-4-oxo-N-(1-phenylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077090
1-[(1R)-1-naphthalen-1-ylethyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 90670154
(1S)-2,2-dichloro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058748
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(1-phenylethyl)benzamide
CID 53135564
1-[(3-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 1343521

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide (CID 177394286) is (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide is C[C@H](NC(=O)[C@H]1[C@H](c2cccc3ccccc23)[C@@]12CN(Cc1ccccc1)C(=O)C2=O)c1ccccc1.
What is the InChIKey of (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is UNCPROYWJKWLSB-CBSKOZNESA-N. The full InChI is InChI=1S/C32H28N2O3/c1-21(23-13-6-3-7-14-23)33-30(36)28-27(26-18-10-16-24-15-8-9-17-25(24)26)32(28)20-34(31(37)29(32)35)19-22-11-4-2-5-12-22/h2-18,21,27-28H,19-20H2,1H3,(H,33,36)/t21-,27-,28+,32-/m0/s1.
What are the key properties of (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide?
(1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-6-benzyl-1-naphthalen-1-yl-4,5-dioxo-N-[(1S)-1-phenylethyl]-6-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 177394286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).