ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

C44H80N6O11 — CID 91479368

IUPACethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESC=C.CCC(C/C=C/CC(=O)NCNC(C)C)OC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC(O)COC(=O)NC2CC(C)(C)CC(C)(CNC(=O)OCC(C)O)C2)C1
InChIInChI=1S/C42H76N6O11.C2H4/c1-11-33(14-12-13-15-34(51)46-27-45-28(2)3)59-38(55)48-31-17-40(7,8)24-42(10,19-31)26-44-36(53)57-21-32(50)22-58-37(54)47-30-16-39(5,6)23-41(9,18-30)25-43-35(52)56-20-29(4)49;1-2/h12-13,28-33,45,49-50H,11,14-27H2,1-10H3,(H,43,52)(H,44,53)(H,46,51)(H,47,54)(H,48,55);1-2H2/b13-12+;
InChIKeyDBDVRPHAXOMQOX-UEIGIMKUSA-N
MW869.15 g/mol
LogP5.79
Rot. Bonds21

About ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 91479368) has the molecular formula C44H80N6O11 and a molecular weight of 869.15 g/mol. Its IUPAC name is ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Nameethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID91479368
Molecular FormulaC44H80N6O11
Molecular Weight869.15 g/mol
Exact Mass868.59
IUPAC Nameethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESC=C.CCC(C/C=C/CC(=O)NCNC(C)C)OC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC(O)COC(=O)NC2CC(C)(C)CC(C)(CNC(=O)OCC(C)O)C2)C1
InChIInChI=1S/C42H76N6O11.C2H4/c1-11-33(14-12-13-15-34(51)46-27-45-28(2)3)59-38(55)48-31-17-40(7,8)24-42(10,19-31)26-44-36(53)57-21-32(50)22-58-37(54)47-30-16-39(5,6)23-41(9,18-30)25-43-35(52)56-20-29(4)49;1-2/h12-13,28-33,45,49-50H,11,14-27H2,1-10H3,(H,43,52)(H,44,53)(H,46,51)(H,47,54)(H,48,55);1-2H2/b13-12+;
InChIKeyDBDVRPHAXOMQOX-UEIGIMKUSA-N
XLogP5.79
TPSA234.91 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500869.15
LogP ≤ 55.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 91479368) is ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is C=C.CCC(C/C=C/CC(=O)NCNC(C)C)OC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC(O)COC(=O)NC2CC(C)(C)CC(C)(CNC(=O)OCC(C)O)C2)C1.
What is the InChIKey of ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is DBDVRPHAXOMQOX-UEIGIMKUSA-N. The full InChI is InChI=1S/C42H76N6O11.C2H4/c1-11-33(14-12-13-15-34(51)46-27-45-28(2)3)59-38(55)48-31-17-40(7,8)24-42(10,19-31)26-44-36(53)57-21-32(50)22-58-37(54)47-30-16-39(5,6)23-41(9,18-30)25-43-35(52)56-20-29(4)49;1-2/h12-13,28-33,45,49-50H,11,14-27H2,1-10H3,(H,43,52)(H,44,53)(H,46,51)(H,47,54)(H,48,55);1-2H2/b13-12+;.
What are the key properties of ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 869.15 g/mol, XLogP of 5.79, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[(E)-8-oxo-8-[(propan-2-ylamino)methylamino]oct-5-en-3-yl] N-[3-[[[2-hydroxy-3-[[3-[(2-hydroxypropoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 91479368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).