[2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate

C64H76N2O25 — CID 88561956

IUPAC[2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(COCC(=O)Nc1ccc(-c2ccc(NC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c(C)c2)cc1C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C64H76N2O25/c1-12-51(69)82-34-61(28-67,30-80-31-62(35-83-52(70)13-2,36-84-53(71)14-3)37-85-54(72)15-4)29-79-27-50(68)65-48-23-21-46(25-44(48)10)47-22-24-49(45(11)26-47)66-60(78)91-43-64(41-89-58(76)19-8,42-90-59(77)20-9)33-81-32-63(38-86-55(73)16-5,39-87-56(74)17-6)40-88-57(75)18-7/h12-26,67H,1-9,27-43H2,10-11H3,(H,65,68)(H,66,78)
InChIKeyCYFXLLBEFRQLNP-UHFFFAOYSA-N
MW1273.30 g/mol
LogP5.01
Rot. Bonds45

About [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate

[2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate (PubChem CID 88561956) has the molecular formula C64H76N2O25 and a molecular weight of 1273.30 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate
PubChem CID88561956
Molecular FormulaC64H76N2O25
Molecular Weight1273.30 g/mol
Exact Mass1272.47
IUPAC Name[2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(COCC(=O)Nc1ccc(-c2ccc(NC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c(C)c2)cc1C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C64H76N2O25/c1-12-51(69)82-34-61(28-67,30-80-31-62(35-83-52(70)13-2,36-84-53(71)14-3)37-85-54(72)15-4)29-79-27-50(68)65-48-23-21-46(25-44(48)10)47-22-24-49(45(11)26-47)66-60(78)91-43-64(41-89-58(76)19-8,42-90-59(77)20-9)33-81-32-63(38-86-55(73)16-5,39-87-56(74)17-6)40-88-57(75)18-7/h12-26,67H,1-9,27-43H2,10-11H3,(H,65,68)(H,66,78)
InChIKeyCYFXLLBEFRQLNP-UHFFFAOYSA-N
XLogP5.01
TPSA352.05 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds45
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.30
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate with MolForge

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Related Compounds

[2-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 90262231
[2-[[2-methyl-4-[[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enoxy]carbonylamino]phenyl]carbamoyloxymethyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] propanoate
CID 138551145
[2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 122591437
[3-[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxy-2-[[3-[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxy-2,2-bis[[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxymethyl]propoxy]methyl]-2-[[2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoyl]oxymethyl]propyl] 2-methyl-3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propanoate
CID 59460239
methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
CID 28638271
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
N-(2-methyl-4-sulfamoylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 103208716
[2-[[2-(2-oxobut-3-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)-3-[2-[2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]ethoxy]ethoxy]propyl] prop-2-enoate
CID 170037263
N-(2,4-dimethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)-2-methylpropoxy]acetamide
CID 84572606
2,2,2-trifluoroethyl N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]carbamate
CID 65173469
[3-prop-2-enoyloxy-2-[[3-[[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]methyl]phenyl]methylcarbamoyloxymethyl]-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 134452923
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-3-methylphenyl]-2-methylphenyl]acetamide
CID 3343773

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate (CID 88561956) is [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate is C=CC(=O)OCC(CO)(COCC(=O)Nc1ccc(-c2ccc(NC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c(C)c2)cc1C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate?
The InChIKey is CYFXLLBEFRQLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76N2O25/c1-12-51(69)82-34-61(28-67,30-80-31-62(35-83-52(70)13-2,36-84-53(71)14-3)37-85-54(72)15-4)29-79-27-50(68)65-48-23-21-46(25-44(48)10)47-22-24-49(45(11)26-47)66-60(78)91-43-64(41-89-58(76)19-8,42-90-59(77)20-9)33-81-32-63(38-86-55(73)16-5,39-87-56(74)17-6)40-88-57(75)18-7/h12-26,67H,1-9,27-43H2,10-11H3,(H,65,68)(H,66,78).
What are the key properties of [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate?
[2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate has a molecular weight of 1273.30 g/mol, XLogP of 5.01, 45 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate is sourced from PubChem (CID 88561956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).