2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate

C48H76N4O12 — CID 101400793

IUPAC2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CC(C)(C)CC(C)(NC(=O)OCC2CC3C4CC(COC(=O)NC5(C)CC(CNC(=O)OCCOC(=O)C(=C)C)CC(C)(C)C5)C(C4)C3C2)C1
InChIInChI=1S/C48H76N4O12/c1-29(2)39(53)59-11-13-61-41(55)49-23-32-19-45(5,6)27-47(9,21-32)51-43(57)63-25-31-15-36-34-17-35(37(18-34)38(36)16-31)26-64-44(58)52-48(10)22-33(20-46(7,8)28-48)24-50-42(56)62-14-12-60-40(54)30(3)4/h31-38H,1,3,11-28H2,2,4-10H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)
InChIKeyOKHKBAWCHOAMBC-UHFFFAOYSA-N
MW901.15 g/mol
LogP7.60
Rot. Bonds18

About 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 101400793) has the molecular formula C48H76N4O12 and a molecular weight of 901.15 g/mol. Its IUPAC name is 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID101400793
Molecular FormulaC48H76N4O12
Molecular Weight901.15 g/mol
Exact Mass900.55
IUPAC Name2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CC(C)(C)CC(C)(NC(=O)OCC2CC3C4CC(COC(=O)NC5(C)CC(CNC(=O)OCCOC(=O)C(=C)C)CC(C)(C)C5)C(C4)C3C2)C1
InChIInChI=1S/C48H76N4O12/c1-29(2)39(53)59-11-13-61-41(55)49-23-32-19-45(5,6)27-47(9,21-32)51-43(57)63-25-31-15-36-34-17-35(37(18-34)38(36)16-31)26-64-44(58)52-48(10)22-33(20-46(7,8)28-48)24-50-42(56)62-14-12-60-40(54)30(3)4/h31-38H,1,3,11-28H2,2,4-10H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)
InChIKeyOKHKBAWCHOAMBC-UHFFFAOYSA-N
XLogP7.60
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.15
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate
CID 139788272
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-[[3-[2,3-dioxo-3-[[3,3,5-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]amino]propanoyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 20652668
3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 67679308
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
3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate
CID 88988181
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-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 89121059
2-[2-[8-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-4-tricyclo[5.2.1.02,6]decanyl]ethylcarbamoyloxy]ethyl prop-2-enoate
CID 155136508
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
[9-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl 2-methylprop-2-enoate
CID 89204886

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate (CID 101400793) is 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NCC1CC(C)(C)CC(C)(NC(=O)OCC2CC3C4CC(COC(=O)NC5(C)CC(CNC(=O)OCCOC(=O)C(=C)C)CC(C)(C)C5)C(C4)C3C2)C1.
What is the InChIKey of 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is OKHKBAWCHOAMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76N4O12/c1-29(2)39(53)59-11-13-61-41(55)49-23-32-19-45(5,6)27-47(9,21-32)51-43(57)63-25-31-15-36-34-17-35(37(18-34)38(36)16-31)26-64-44(58)52-48(10)22-33(20-46(7,8)28-48)24-50-42(56)62-14-12-60-40(54)30(3)4/h31-38H,1,3,11-28H2,2,4-10H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58).
What are the key properties of 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 901.15 g/mol, XLogP of 7.60, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3,5-trimethyl-5-[[8-[[1,3,3-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]carbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 101400793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).