[4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate

C29H42N2O8 — CID 167524893

IUPAC[4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate
SMILES[2H]/C(=C(/[2H])C1([2H])C=C(OC([2H])([2H])[2H])CC([2H])(OC([2H])([2H])[2H])C1([2H])[2H])c1ccc(OC(=O)OCCNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C29H42N2O8/c1-19(2)25(31-27(33)39-29(3,4)5)26(32)30-14-15-37-28(34)38-22-12-10-20(11-13-22)8-9-21-16-23(35-6)18-24(17-21)36-7/h8-13,16,19,21,24-25H,14-15,17-18H2,1-7H3,(H,30,32)(H,31,33)/b9-8+/i6D3,7D3,8D,9D,17D2,21D,24D
InChIKeyGZRBBVZANOJUQZ-ZNWCNVPFSA-N
MW558.73 g/mol
LogP4.84
Rot. Bonds13

About [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate

[4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate (PubChem CID 167524893) has the molecular formula C29H42N2O8 and a molecular weight of 558.73 g/mol. Its IUPAC name is [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate.

Molecular Properties

Compound Name[4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate
PubChem CID167524893
Molecular FormulaC29H42N2O8
Molecular Weight558.73 g/mol
Exact Mass558.37
IUPAC Name[4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate
SMILES[2H]/C(=C(/[2H])C1([2H])C=C(OC([2H])([2H])[2H])CC([2H])(OC([2H])([2H])[2H])C1([2H])[2H])c1ccc(OC(=O)OCCNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C29H42N2O8/c1-19(2)25(31-27(33)39-29(3,4)5)26(32)30-14-15-37-28(34)38-22-12-10-20(11-13-22)8-9-21-16-23(35-6)18-24(17-21)36-7/h8-13,16,19,21,24-25H,14-15,17-18H2,1-7H3,(H,30,32)(H,31,33)/b9-8+/i6D3,7D3,8D,9D,17D2,21D,24D
InChIKeyGZRBBVZANOJUQZ-ZNWCNVPFSA-N
XLogP4.84
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate with MolForge

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Related Compounds

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate
CID 166885285
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate
CID 167524849
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
tert-butyl N-[1-[2-(4-hydroxy-3-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18412064
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163
methyl (2R)-3-methyl-2-[[(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyphenyl]propanoyl]amino]butanoate
CID 99694388
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate?
The IUPAC name of [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate (CID 167524893) is [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate.
What is the SMILES notation for [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate?
The canonical SMILES for [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate is [2H]/C(=C(/[2H])C1([2H])C=C(OC([2H])([2H])[2H])CC([2H])(OC([2H])([2H])[2H])C1([2H])[2H])c1ccc(OC(=O)OCCNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate?
The InChIKey is GZRBBVZANOJUQZ-ZNWCNVPFSA-N. The full InChI is InChI=1S/C29H42N2O8/c1-19(2)25(31-27(33)39-29(3,4)5)26(32)30-14-15-37-28(34)38-22-12-10-20(11-13-22)8-9-21-16-23(35-6)18-24(17-21)36-7/h8-13,16,19,21,24-25H,14-15,17-18H2,1-7H3,(H,30,32)(H,31,33)/b9-8+/i6D3,7D3,8D,9D,17D2,21D,24D.
What are the key properties of [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate?
[4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate has a molecular weight of 558.73 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1,2-dideuterio-2-[1,5,6,6-tetradeuterio-3,5-bis(trideuteriomethoxy)cyclohex-2-en-1-yl]ethenyl]phenyl] 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl carbonate is sourced from PubChem (CID 167524893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).