N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione

C31H33N3O8 — CID 142317097

IUPACN-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESC=C1C(=O)OC2(CCCC2)OC1=O.Cc1cccc(-c2nc(C)oc2C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c1
InChIInChI=1S/C22H23N3O4.C9H10O4/c1-13-7-6-10-16(11-13)18-20(29-14(2)24-18)22(28)25-17(19(26)21(23)27)12-15-8-4-3-5-9-15;1-6-7(10)12-9(13-8(6)11)4-2-3-5-9/h3-11,17,19,26H,12H2,1-2H3,(H2,23,27)(H,25,28);1-5H2
InChIKeyVMLUEXRZHRIONC-UHFFFAOYSA-N
MW575.62 g/mol
LogP3.06
Rot. Bonds7

About N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione

N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione (PubChem CID 142317097) has the molecular formula C31H33N3O8 and a molecular weight of 575.62 g/mol. Its IUPAC name is N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound NameN-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione
PubChem CID142317097
Molecular FormulaC31H33N3O8
Molecular Weight575.62 g/mol
Exact Mass575.23
IUPAC NameN-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESC=C1C(=O)OC2(CCCC2)OC1=O.Cc1cccc(-c2nc(C)oc2C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c1
InChIInChI=1S/C22H23N3O4.C9H10O4/c1-13-7-6-10-16(11-13)18-20(29-14(2)24-18)22(28)25-17(19(26)21(23)27)12-15-8-4-3-5-9-15;1-6-7(10)12-9(13-8(6)11)4-2-3-5-9/h3-11,17,19,26H,12H2,1-2H3,(H2,23,27)(H,25,28);1-5H2
InChIKeyVMLUEXRZHRIONC-UHFFFAOYSA-N
XLogP3.06
TPSA171.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione?
The IUPAC name of N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione (CID 142317097) is N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione?
The canonical SMILES for N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione is C=C1C(=O)OC2(CCCC2)OC1=O.Cc1cccc(-c2nc(C)oc2C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c1.
What is the InChIKey of N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione?
The InChIKey is VMLUEXRZHRIONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.C9H10O4/c1-13-7-6-10-16(11-13)18-20(29-14(2)24-18)22(28)25-17(19(26)21(23)27)12-15-8-4-3-5-9-15;1-6-7(10)12-9(13-8(6)11)4-2-3-5-9/h3-11,17,19,26H,12H2,1-2H3,(H2,23,27)(H,25,28);1-5H2.
What are the key properties of N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione?
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione has a molecular weight of 575.62 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-methyl-4-(3-methylphenyl)-1,3-oxazole-5-carboxamide;8-methylidene-6,10-dioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 142317097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).