2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate

C34H58N2O8 — CID 90879860

IUPAC2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC1(C)CC(CC2CC(C)(C)CC(C)(CNC(=O)OCCOC(=O)CC)C2)CC(C)(C)C1
InChIInChI=1S/C34H58N2O8/c1-10-27(37)41-11-13-43-29(39)35-22-33(8)18-25(16-31(4,5)20-33)15-26-17-32(6,7)21-34(9,19-26)23-36-30(40)44-14-12-42-28(38)24(2)3/h25-26H,2,10-23H2,1,3-9H3,(H,35,39)(H,36,40)
InChIKeyLWQJZCUPNCHXKH-UHFFFAOYSA-N
MW622.84 g/mol
LogP6.57
Rot. Bonds14

About 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 90879860) has the molecular formula C34H58N2O8 and a molecular weight of 622.84 g/mol. Its IUPAC name is 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID90879860
Molecular FormulaC34H58N2O8
Molecular Weight622.84 g/mol
Exact Mass622.42
IUPAC Name2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC1(C)CC(CC2CC(C)(C)CC(C)(CNC(=O)OCCOC(=O)CC)C2)CC(C)(C)C1
InChIInChI=1S/C34H58N2O8/c1-10-27(37)41-11-13-43-29(39)35-22-33(8)18-25(16-31(4,5)20-33)15-26-17-32(6,7)21-34(9,19-26)23-36-30(40)44-14-12-42-28(38)24(2)3/h25-26H,2,10-23H2,1,3-9H3,(H,35,39)(H,36,40)
InChIKeyLWQJZCUPNCHXKH-UHFFFAOYSA-N
XLogP6.57
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[2-[3,3,5-trimethyl-5-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[1,3,3-trimethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]cyclohexyl]methylcarbamoyloxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 163887986
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
4-[2-[3,3,5-trimethyl-5-[[4-(2-methylprop-2-enoyloxy)butoxycarbonylamino]methyl]cyclohexyl]acetyl]oxybutyl 2-methylprop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl 2-methylprop-2-enoate;4-[2-[3,3,5-trimethyl-5-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutyl prop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl prop-2-enoate
CID 160658782
2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 58480173
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-[[1,3,3-trimethyl-5-(propan-2-yloxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 153361076
2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 89121059
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-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065445
[2-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxymethyl]-2-[[2-[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]butyl] butanoate
CID 159611667
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
2-[2-[3-[[3-[[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl]silyl]oxy-dimethylsilyl]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]oxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 161236949

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate (CID 90879860) is 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NCC1(C)CC(CC2CC(C)(C)CC(C)(CNC(=O)OCCOC(=O)CC)C2)CC(C)(C)C1.
What is the InChIKey of 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is LWQJZCUPNCHXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N2O8/c1-10-27(37)41-11-13-43-29(39)35-22-33(8)18-25(16-31(4,5)20-33)15-26-17-32(6,7)21-34(9,19-26)23-36-30(40)44-14-12-42-28(38)24(2)3/h25-26H,2,10-23H2,1,3-9H3,(H,35,39)(H,36,40).
What are the key properties of 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 622.84 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3,3-trimethyl-5-[[3,3,5-trimethyl-5-[(2-propanoyloxyethoxycarbonylamino)methyl]cyclohexyl]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 90879860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).