[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

C38H44N2O15 — CID 155621806

IUPAC[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
SMILESC=CC(=O)CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cc(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)ccc1C
InChIInChI=1S/C38H44N2O15/c1-8-28(41)16-17-37(19-49-30(42)9-2,20-50-31(43)10-3)21-54-36(48)40-29-18-27(15-14-26(29)7)39-35(47)55-25-38(22-51-32(44)11-4,23-52-33(45)12-5)24-53-34(46)13-6/h8-15,18H,1-6,16-17,19-25H2,7H3,(H,39,47)(H,40,48)
InChIKeyASTKRHAPWVLZAA-UHFFFAOYSA-N
MW768.77 g/mol
LogP4.25
Rot. Bonds25

About [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

[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 (PubChem CID 155621806) has the molecular formula C38H44N2O15 and a molecular weight of 768.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155621806
Molecular FormulaC38H44N2O15
Molecular Weight768.77 g/mol
Exact Mass768.27
IUPAC Name[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
SMILESC=CC(=O)CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cc(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)ccc1C
InChIInChI=1S/C38H44N2O15/c1-8-28(41)16-17-37(19-49-30(42)9-2,20-50-31(43)10-3)21-54-36(48)40-29-18-27(15-14-26(29)7)39-35(47)55-25-38(22-51-32(44)11-4,23-52-33(45)12-5)24-53-34(46)13-6/h8-15,18H,1-6,16-17,19-25H2,7H3,(H,39,47)(H,40,48)
InChIKeyASTKRHAPWVLZAA-UHFFFAOYSA-N
XLogP4.25
TPSA225.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.77
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-[[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
2-[[5-(hydroxyamino)-2-methylphenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169829
2-[(5-amino-2-methylphenyl)carbamoyloxy]ethyl prop-2-enoate
CID 177169834
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
CID 102261287
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
2-[(5-amino-2-methylphenyl)carbamoyloxy]ethyl prop-2-enoate;methanol;molecular hydrogen
CID 177169833
(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate
CID 146341802
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169837
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cc(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)ccc1C.
What is the InChIKey of [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?
The InChIKey is ASTKRHAPWVLZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O15/c1-8-28(41)16-17-37(19-49-30(42)9-2,20-50-31(43)10-3)21-54-36(48)40-29-18-27(15-14-26(29)7)39-35(47)55-25-38(22-51-32(44)11-4,23-52-33(45)12-5)24-53-34(46)13-6/h8-15,18H,1-6,16-17,19-25H2,7H3,(H,39,47)(H,40,48).
What are the key properties of [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?
[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 has a molecular weight of 768.77 g/mol, XLogP of 4.25, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155621806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).