[(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate

C31H41NO5 — CID 155452149

IUPAC[(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
SMILESC/C(=C\[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C31H41NO5/c1-22-10-9-13-28(18-22)36-29(33)23(2)19-26(32-30(34)37-31(3,4)5)20-24-14-16-27(17-15-24)35-21-25-11-7-6-8-12-25/h6-8,11-12,14-17,19,22,26,28H,9-10,13,18,20-21H2,1-5H3,(H,32,34)/b23-19+/t22-,26-,28+/m1/s1
InChIKeyNYIUIIROJXSCSA-LZNJPNOQSA-N
MW507.67 g/mol
LogP6.77
Rot. Bonds9

About [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate

[(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate (PubChem CID 155452149) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate.

Molecular Properties

Compound Name[(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
PubChem CID155452149
Molecular FormulaC31H41NO5
Molecular Weight507.67 g/mol
Exact Mass507.30
IUPAC Name[(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
SMILESC/C(=C\[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C31H41NO5/c1-22-10-9-13-28(18-22)36-29(33)23(2)19-26(32-30(34)37-31(3,4)5)20-24-14-16-27(17-15-24)35-21-25-11-7-6-8-12-25/h6-8,11-12,14-17,19,22,26,28H,9-10,13,18,20-21H2,1-5H3,(H,32,34)/b23-19+/t22-,26-,28+/m1/s1
InChIKeyNYIUIIROJXSCSA-LZNJPNOQSA-N
XLogP6.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate with MolForge

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Related Compounds

tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
CID 54576618
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10688098
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate?
The IUPAC name of [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate (CID 155452149) is [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate.
What is the SMILES notation for [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate?
The canonical SMILES for [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate is C/C(=C\[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O[C@H]1CCC[C@@H](C)C1.
What is the InChIKey of [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate?
The InChIKey is NYIUIIROJXSCSA-LZNJPNOQSA-N. The full InChI is InChI=1S/C31H41NO5/c1-22-10-9-13-28(18-22)36-29(33)23(2)19-26(32-30(34)37-31(3,4)5)20-24-14-16-27(17-15-24)35-21-25-11-7-6-8-12-25/h6-8,11-12,14-17,19,22,26,28H,9-10,13,18,20-21H2,1-5H3,(H,32,34)/b23-19+/t22-,26-,28+/m1/s1.
What are the key properties of [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate?
[(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate has a molecular weight of 507.67 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate is sourced from PubChem (CID 155452149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).