2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate

C41H68N4O12 — CID 166892199

IUPAC2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NC1CCCC(C)(CNC(=O)C(C)(C)OCCCCOC(C)C(=O)NCC2(C)CC(NC(=O)OCCOC(=O)C=C)CC(C)(C)C2)C1
InChIInChI=1S/C41H68N4O12/c1-10-32(46)53-19-21-55-36(50)44-30-15-14-16-40(8,24-30)27-43-35(49)39(6,7)57-18-13-12-17-52-29(3)34(48)42-28-41(9)25-31(23-38(4,5)26-41)45-37(51)56-22-20-54-33(47)11-2/h10-11,29-31H,1-2,12-28H2,3-9H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyBFCHTQWPVQSOGP-UHFFFAOYSA-N
MW809.01 g/mol
LogP4.64
Rot. Bonds23

About 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate

2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate (PubChem CID 166892199) has the molecular formula C41H68N4O12 and a molecular weight of 809.01 g/mol. Its IUPAC name is 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate
PubChem CID166892199
Molecular FormulaC41H68N4O12
Molecular Weight809.01 g/mol
Exact Mass808.48
IUPAC Name2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NC1CCCC(C)(CNC(=O)C(C)(C)OCCCCOC(C)C(=O)NCC2(C)CC(NC(=O)OCCOC(=O)C=C)CC(C)(C)C2)C1
InChIInChI=1S/C41H68N4O12/c1-10-32(46)53-19-21-55-36(50)44-30-15-14-16-40(8,24-30)27-43-35(49)39(6,7)57-18-13-12-17-52-29(3)34(48)42-28-41(9)25-31(23-38(4,5)26-41)45-37(51)56-22-20-54-33(47)11-2/h10-11,29-31H,1-2,12-28H2,3-9H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyBFCHTQWPVQSOGP-UHFFFAOYSA-N
XLogP4.64
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 54.64
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-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-[[3,3,5-trimethyl-5-[[2-[2-[[3,3,5-trimethyl-5-[1-(2-prop-2-enoyloxyethoxycarbonylamino)ethyl]cyclohexyl]carbamoyloxy]propoxy]propoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 162070938
[2-methyl-4-[[3-methyl-3-[[[3-methyl-3-(prop-2-enoyloxymethyl)pentoxy]carbonylamino]methyl]cyclohexyl]carbamoyloxy]butyl] prop-2-enoate
CID 158609118
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
6-[[5-(5,5-dimethylhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]hexyl 4,4-dimethylpentyl carbonate
CID 176797629
3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
CID 58592229
[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
2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 164583847
2-methyl-2-(5-methylhexoxy)-N-[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]propanamide
CID 167269909
2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate
CID 122597542
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
The IUPAC name of 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate (CID 166892199) is 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NC1CCCC(C)(CNC(=O)C(C)(C)OCCCCOC(C)C(=O)NCC2(C)CC(NC(=O)OCCOC(=O)C=C)CC(C)(C)C2)C1.
What is the InChIKey of 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
The InChIKey is BFCHTQWPVQSOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N4O12/c1-10-32(46)53-19-21-55-36(50)44-30-15-14-16-40(8,24-30)27-43-35(49)39(6,7)57-18-13-12-17-52-29(3)34(48)42-28-41(9)25-31(23-38(4,5)26-41)45-37(51)56-22-20-54-33(47)11-2/h10-11,29-31H,1-2,12-28H2,3-9H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51).
What are the key properties of 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate?
2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate has a molecular weight of 809.01 g/mol, XLogP of 4.64, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 166892199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).