(5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H28N2O3 — CID 11888805

IUPAC(5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C21H28N2O3/c1-4-14(2)16-8-10-17(11-9-16)18(24)13-23-19(25)21(22-20(23)26)12-6-5-7-15(21)3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,22,26)/t14-,15-,21-/m0/s1
InChIKeyMSQMRNASGAEEHQ-GXZWQRSESA-N
MW356.47 g/mol
LogP3.88
Rot. Bonds5

About (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 11888805) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID11888805
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C21H28N2O3/c1-4-14(2)16-8-10-17(11-9-16)18(24)13-23-19(25)21(22-20(23)26)12-6-5-7-15(21)3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,22,26)/t14-,15-,21-/m0/s1
InChIKeyMSQMRNASGAEEHQ-GXZWQRSESA-N
XLogP3.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[4-[2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]phenyl]ethyl]acetamide
CID 9474372
(5S,6R)-3-[2-(4-fluorophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2680984
(5R,6S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2680971
(5S,6R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2680977
(5R,6S)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51884022
3-methyl-N-[4-[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]phenyl]butanamide
CID 7265176
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11919548
(5R,6R)-3-[2-(3-bromophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7181755
N-[2-[4-[2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]phenyl]ethyl]acetamide
CID 9438825
N-[4-[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]phenyl]hexanamide
CID 7181609
2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
CID 2106917
2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9437314

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 11888805) is (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC[C@H](C)c1ccc(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1.
What is the InChIKey of (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is MSQMRNASGAEEHQ-GXZWQRSESA-N. The full InChI is InChI=1S/C21H28N2O3/c1-4-14(2)16-8-10-17(11-9-16)18(24)13-23-19(25)21(22-20(23)26)12-6-5-7-15(21)3/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,22,26)/t14-,15-,21-/m0/s1.
What are the key properties of (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 356.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 11888805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).