[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

C39H48N2O14 — CID 138551145

IUPAC[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
SMILESC=CC(=O)CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1ccc(NC(=O)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)CC)c(C)c1
InChIInChI=1S/C39H48N2O14/c1-8-29(42)16-18-38(21-50-32(44)10-3,22-51-33(45)11-4)25-54-36(48)40-28-14-15-31(27(7)20-28)41-37(49)55-26-39(19-17-30(43)9-2,23-52-34(46)12-5)24-53-35(47)13-6/h8-12,14-15,20H,1-5,13,16-19,21-26H2,6-7H3,(H,40,48)(H,41,49)
InChIKeyOROOKDWEJQLMJD-UHFFFAOYSA-N
MW768.81 g/mol
LogP5.28
Rot. Bonds26

About [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

[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 (PubChem CID 138551145) has the molecular formula C39H48N2O14 and a molecular weight of 768.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID138551145
Molecular FormulaC39H48N2O14
Molecular Weight768.81 g/mol
Exact Mass768.31
IUPAC Name[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
SMILESC=CC(=O)CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1ccc(NC(=O)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)CC)c(C)c1
InChIInChI=1S/C39H48N2O14/c1-8-29(42)16-18-38(21-50-32(44)10-3,22-51-33(45)11-4)25-54-36(48)40-28-14-15-31(27(7)20-28)41-37(49)55-26-39(19-17-30(43)9-2,23-52-34(46)12-5)24-53-35(47)13-6/h8-12,14-15,20H,1-5,13,16-19,21-26H2,6-7H3,(H,40,48)(H,41,49)
InChIKeyOROOKDWEJQLMJD-UHFFFAOYSA-N
XLogP5.28
TPSA216.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.81
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-methyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 155621806
[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-[[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
4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate
CID 59319780
[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
2-[[5-(hydroxyamino)-2-methylphenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169829
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281
2-[2-[3-[2,2-bis[[2-methyl-3-(2-prop-2-enoyloxyethoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]acetyl]oxyethyl prop-2-enoate
CID 159481208
[5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 58570179
2,2-bis[(4-isocyanato-3-methylphenyl)carbamoyloxymethyl]butyl N-(4-isocyanato-3-methylphenyl)carbamate
CID 21307361
[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
N-[4-(4-aminobutanoylamino)-2-methylphenyl]pentanamide
CID 39193527

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1ccc(NC(=O)OCC(CCC(=O)C=C)(COC(=O)C=C)COC(=O)CC)c(C)c1.
What is the InChIKey of [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?
The InChIKey is OROOKDWEJQLMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O14/c1-8-29(42)16-18-38(21-50-32(44)10-3,22-51-33(45)11-4)25-54-36(48)40-28-14-15-31(27(7)20-28)41-37(49)55-26-39(19-17-30(43)9-2,23-52-34(46)12-5)24-53-35(47)13-6/h8-12,14-15,20H,1-5,13,16-19,21-26H2,6-7H3,(H,40,48)(H,41,49).
What are the key properties of [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?
[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 has a molecular weight of 768.81 g/mol, XLogP of 5.28, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 138551145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).