[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate

C60H88N4O20 — CID 89457720

IUPAC[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC2CCC(COC(=O)NCC3(C)CC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC(C)(C)C3)CC2)C1
InChIInChI=1S/C60H88N4O20/c1-13-45(65)77-33-59(34-78-46(66)14-2,35-79-47(67)15-3)39-83-53(73)63-43-23-55(7,8)29-57(11,25-43)31-61-51(71)75-27-41-19-21-42(22-20-41)28-76-52(72)62-32-58(12)26-44(24-56(9,10)30-58)64-54(74)84-40-60(36-80-48(68)16-4,37-81-49(69)17-5)38-82-50(70)18-6/h13-18,41-44H,1-6,19-40H2,7-12H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)
InChIKeyYJCLNGFUKPZFOO-UHFFFAOYSA-N
MW1185.37 g/mol
LogP7.22
Rot. Bonds32

About [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate

[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate (PubChem CID 89457720) has the molecular formula C60H88N4O20 and a molecular weight of 1185.37 g/mol. Its IUPAC name is [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
PubChem CID89457720
Molecular FormulaC60H88N4O20
Molecular Weight1185.37 g/mol
Exact Mass1184.60
IUPAC Name[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC2CCC(COC(=O)NCC3(C)CC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC(C)(C)C3)CC2)C1
InChIInChI=1S/C60H88N4O20/c1-13-45(65)77-33-59(34-78-46(66)14-2,35-79-47(67)15-3)39-83-53(73)63-43-23-55(7,8)29-57(11,25-43)31-61-51(71)75-27-41-19-21-42(22-20-41)28-76-52(72)62-32-58(12)26-44(24-56(9,10)30-58)64-54(74)84-40-60(36-80-48(68)16-4,37-81-49(69)17-5)38-82-50(70)18-6/h13-18,41-44H,1-6,19-40H2,7-12H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)
InChIKeyYJCLNGFUKPZFOO-UHFFFAOYSA-N
XLogP7.22
TPSA311.12 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.37
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate with MolForge

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Related Compounds

2-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 146238395
[2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 118613764
2-[2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxymethyl]-2-[[3,3,5-trimethyl-5-[(3-prop-2-enoyloxypropanoylamino)methyl]cyclohexyl]carbamoyloxymethyl]butoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 102370735
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
[2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 20740591
[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
CID 89121031
2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 88898625
3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
CID 58592229
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
[4-[[5-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]pentoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
CID 174326185

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate?
The IUPAC name of [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate (CID 89457720) is [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate.
What is the SMILES notation for [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate?
The canonical SMILES for [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC2CCC(COC(=O)NCC3(C)CC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC(C)(C)C3)CC2)C1.
What is the InChIKey of [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate?
The InChIKey is YJCLNGFUKPZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H88N4O20/c1-13-45(65)77-33-59(34-78-46(66)14-2,35-79-47(67)15-3)39-83-53(73)63-43-23-55(7,8)29-57(11,25-43)31-61-51(71)75-27-41-19-21-42(22-20-41)28-76-52(72)62-32-58(12)26-44(24-56(9,10)30-58)64-54(74)84-40-60(36-80-48(68)16-4,37-81-49(69)17-5)38-82-50(70)18-6/h13-18,41-44H,1-6,19-40H2,7-12H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74).
What are the key properties of [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate?
[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate has a molecular weight of 1185.37 g/mol, XLogP of 7.22, 32 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate is sourced from PubChem (CID 89457720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).