[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate

C46H48N2O8S — CID 167524849

IUPAC[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate
SMILESCOc1cc(/C=C/c2ccc(OC(=O)OCCNC(=O)C(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)OC(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C46H48N2O8S/c1-45(2,3)56-43(50)48-41(32-57-46(35-15-9-6-10-16-35,36-17-11-7-12-18-36)37-19-13-8-14-20-37)42(49)47-27-28-54-44(51)55-38-25-23-33(24-26-38)21-22-34-29-39(52-4)31-40(30-34)53-5/h6-26,29-31,41H,27-28,32H2,1-5H3,(H,47,49)(H,48,50)/b22-21+
InChIKeyOJCDLJISBCHSSU-QURGRASLSA-N
MW788.96 g/mol
LogP9.12
Rot. Bonds16

About [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate

[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate (PubChem CID 167524849) has the molecular formula C46H48N2O8S and a molecular weight of 788.96 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate
PubChem CID167524849
Molecular FormulaC46H48N2O8S
Molecular Weight788.96 g/mol
Exact Mass788.31
IUPAC Name[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate
SMILESCOc1cc(/C=C/c2ccc(OC(=O)OCCNC(=O)C(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)OC(C)(C)C)cc2)cc(OC)c1
InChIInChI=1S/C46H48N2O8S/c1-45(2,3)56-43(50)48-41(32-57-46(35-15-9-6-10-16-35,36-17-11-7-12-18-36)37-19-13-8-14-20-37)42(49)47-27-28-54-44(51)55-38-25-23-33(24-26-38)21-22-34-29-39(52-4)31-40(30-34)53-5/h6-26,29-31,41H,27-28,32H2,1-5H3,(H,47,49)(H,48,50)/b22-21+
InChIKeyOJCDLJISBCHSSU-QURGRASLSA-N
XLogP9.12
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.96
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[3-[2-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]carbonyloxyethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 175392716
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propyl carbonate
CID 166885285
5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 170393541
tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 170540587
ethyl 2-[[(2S)-3-benzylsulfanyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]acetate
CID 99658210
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
CID 67442286
tert-butyl N-[(2R)-1-[[(2S)-1-[2-(dimethylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 11614460
3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 123961419
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175713867

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate?
The IUPAC name of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate (CID 167524849) is [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate.
What is the SMILES notation for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate?
The canonical SMILES for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate is COc1cc(/C=C/c2ccc(OC(=O)OCCNC(=O)C(CSC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)OC(C)(C)C)cc2)cc(OC)c1.
What is the InChIKey of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate?
The InChIKey is OJCDLJISBCHSSU-QURGRASLSA-N. The full InChI is InChI=1S/C46H48N2O8S/c1-45(2,3)56-43(50)48-41(32-57-46(35-15-9-6-10-16-35,36-17-11-7-12-18-36)37-19-13-8-14-20-37)42(49)47-27-28-54-44(51)55-38-25-23-33(24-26-38)21-22-34-29-39(52-4)31-40(30-34)53-5/h6-26,29-31,41H,27-28,32H2,1-5H3,(H,47,49)(H,48,50)/b22-21+.
What are the key properties of [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate?
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate has a molecular weight of 788.96 g/mol, XLogP of 9.12, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethyl carbonate is sourced from PubChem (CID 167524849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).