4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate

C60H86N4O7 — CID 158158413

IUPAC4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate
SMILESC.C.CC(C)(C)C1CCC(=O)CC1.COC(=O)c1ccc(CN2C(=O)[C@H](CCc3ccccc3)NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(CNC(=O)[C@@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C29H38N2O3.C19H22N2O3.C10H18O.2CH4/c1-28(2,3)24-16-18-29(19-17-24)30-25(15-12-21-8-6-5-7-9-21)26(32)31(29)20-22-10-13-23(14-11-22)27(33)34-4;1-24-19(23)16-10-7-15(8-11-16)13-21-18(22)17(20)12-9-14-5-3-2-4-6-14;1-10(2,3)8-4-6-9(11)7-5-8;;/h5-11,13-14,24-25,30H,12,15-20H2,1-4H3;2-8,10-11,17H,9,12-13,20H2,1H3,(H,21,22);8H,4-7H2,1-3H3;2*1H4/t24?,25-,29?;17-;;;/m00.../s1
InChIKeyFVYZDTQWQSZAOE-NBYSXTIXSA-N
MW975.37 g/mol
LogP11.45
Rot. Bonds13

About 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate

4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate (PubChem CID 158158413) has the molecular formula C60H86N4O7 and a molecular weight of 975.37 g/mol. Its IUPAC name is 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate.

Molecular Properties

Compound Name4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate
PubChem CID158158413
Molecular FormulaC60H86N4O7
Molecular Weight975.37 g/mol
Exact Mass974.65
IUPAC Name4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate
SMILESC.C.CC(C)(C)C1CCC(=O)CC1.COC(=O)c1ccc(CN2C(=O)[C@H](CCc3ccccc3)NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(CNC(=O)[C@@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C29H38N2O3.C19H22N2O3.C10H18O.2CH4/c1-28(2,3)24-16-18-29(19-17-24)30-25(15-12-21-8-6-5-7-9-21)26(32)31(29)20-22-10-13-23(14-11-22)27(33)34-4;1-24-19(23)16-10-7-15(8-11-16)13-21-18(22)17(20)12-9-14-5-3-2-4-6-14;1-10(2,3)8-4-6-9(11)7-5-8;;/h5-11,13-14,24-25,30H,12,15-20H2,1-4H3;2-8,10-11,17H,9,12-13,20H2,1H3,(H,21,22);8H,4-7H2,1-3H3;2*1H4/t24?,25-,29?;17-;;;/m00.../s1
InChIKeyFVYZDTQWQSZAOE-NBYSXTIXSA-N
XLogP11.45
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.37
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate with MolForge

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Related Compounds

4-tert-butylcyclohexan-1-one;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 161466500
CID 70900342
CID 70900342
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
CID 64896534
methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
CID 162356120
methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
CID 70900496
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate
CID 10757732
[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]acetyl] benzoate
CID 131713750
2-amino-N-[[4-(N'-phenylmethoxycarbamimidoyl)phenyl]methyl]-4-(1-phosphanylpiperidin-4-yl)butanamide
CID 123811787
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
[(Z)-1-[4-[[[2-amino-4-(1-phosphanylpiperidin-4-yl)butanoyl]amino]methyl]phenyl]butylideneamino] benzoate
CID 123684277

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate?
The IUPAC name of 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate (CID 158158413) is 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate.
What is the SMILES notation for 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate?
The canonical SMILES for 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate is C.C.CC(C)(C)C1CCC(=O)CC1.COC(=O)c1ccc(CN2C(=O)[C@H](CCc3ccccc3)NC23CCC(C(C)(C)C)CC3)cc1.COC(=O)c1ccc(CNC(=O)[C@@H](N)CCc2ccccc2)cc1.
What is the InChIKey of 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate?
The InChIKey is FVYZDTQWQSZAOE-NBYSXTIXSA-N. The full InChI is InChI=1S/C29H38N2O3.C19H22N2O3.C10H18O.2CH4/c1-28(2,3)24-16-18-29(19-17-24)30-25(15-12-21-8-6-5-7-9-21)26(32)31(29)20-22-10-13-23(14-11-22)27(33)34-4;1-24-19(23)16-10-7-15(8-11-16)13-21-18(22)17(20)12-9-14-5-3-2-4-6-14;1-10(2,3)8-4-6-9(11)7-5-8;;/h5-11,13-14,24-25,30H,12,15-20H2,1-4H3;2-8,10-11,17H,9,12-13,20H2,1H3,(H,21,22);8H,4-7H2,1-3H3;2*1H4/t24?,25-,29?;17-;;;/m00.../s1.
What are the key properties of 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate?
4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate has a molecular weight of 975.37 g/mol, XLogP of 11.45, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate is sourced from PubChem (CID 158158413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).