2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

C36H62N4O9 — CID 122658969

IUPAC2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)CCOC(=O)NCC2(C)CC(NC(=O)COCCC)CC(C)(C)C2)C1
InChIInChI=1S/C36H62N4O9/c1-10-12-46-20-29(42)39-26-16-33(4,5)22-36(9,18-26)24-38-31(44)48-13-11-28(41)37-23-35(8)19-27(17-34(6,7)21-35)40-32(45)49-15-14-47-30(43)25(2)3/h26-27H,2,10-24H2,1,3-9H3,(H,37,41)(H,38,44)(H,39,42)(H,40,45)
InChIKeyQFMOASMHLFGASC-UHFFFAOYSA-N
MW694.91 g/mol
LogP4.78
Rot. Bonds17

About 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 122658969) has the molecular formula C36H62N4O9 and a molecular weight of 694.91 g/mol. Its IUPAC name is 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID122658969
Molecular FormulaC36H62N4O9
Molecular Weight694.91 g/mol
Exact Mass694.45
IUPAC Name2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)CCOC(=O)NCC2(C)CC(NC(=O)COCCC)CC(C)(C)C2)C1
InChIInChI=1S/C36H62N4O9/c1-10-12-46-20-29(42)39-26-16-33(4,5)22-36(9,18-26)24-38-31(44)48-13-11-28(41)37-23-35(8)19-27(17-34(6,7)21-35)40-32(45)49-15-14-47-30(43)25(2)3/h26-27H,2,10-24H2,1,3-9H3,(H,37,41)(H,38,44)(H,39,42)(H,40,45)
InChIKeyQFMOASMHLFGASC-UHFFFAOYSA-N
XLogP4.78
TPSA170.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.91
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
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-[[3-[[[6,8-dioxo-13-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]tridecoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065449
2-[[1,3,3-trimethyl-5-(propan-2-yloxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 153361076
2-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065445
2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 89121059
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 59089595
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
2-[3-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 6-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]hexanoate
CID 177065437
N-[3-(acetamidomethyl)-3,5,5-trimethylcyclohexyl]butanamide
CID 118440950

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (CID 122658969) is 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)CCOC(=O)NCC2(C)CC(NC(=O)COCCC)CC(C)(C)C2)C1.
What is the InChIKey of 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is QFMOASMHLFGASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4O9/c1-10-12-46-20-29(42)39-26-16-33(4,5)22-36(9,18-26)24-38-31(44)48-13-11-28(41)37-23-35(8)19-27(17-34(6,7)21-35)40-32(45)49-15-14-47-30(43)25(2)3/h26-27H,2,10-24H2,1,3-9H3,(H,37,41)(H,38,44)(H,39,42)(H,40,45).
What are the key properties of 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 694.91 g/mol, XLogP of 4.78, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3,5-trimethyl-5-[[3-[[1,3,3-trimethyl-5-[(2-propoxyacetyl)amino]cyclohexyl]methylcarbamoyloxy]propanoylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 122658969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).