[3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate

C50H90N4O15Si2 — CID 161127055

IUPAC[3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCCC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OOCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOOC(=O)NCC2(C)CC(NC(=O)CCOOC(=O)C(=C)C)CC(C)(C)C2)C1
InChIInChI=1S/C50H90N4O15Si2/c1-37(2)43(57)65-63-25-21-41(55)53-39-29-47(5,6)33-49(9,31-39)35-51-45(59)67-61-23-17-15-19-27-70(11,12)69-71(13,14)28-20-16-18-24-62-68-46(60)52-36-50(10)32-40(30-48(7,8)34-50)54-42(56)22-26-64-66-44(58)38(3)4/h39-40H,1,3,15-36H2,2,4-14H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56)
InChIKeyPSLOMKBEDGTLSB-UHFFFAOYSA-N
MW1043.45 g/mol
LogP9.35
Rot. Bonds32

About [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate

[3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate (PubChem CID 161127055) has the molecular formula C50H90N4O15Si2 and a molecular weight of 1043.45 g/mol. Its IUPAC name is [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name[3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate
PubChem CID161127055
Molecular FormulaC50H90N4O15Si2
Molecular Weight1043.45 g/mol
Exact Mass1042.59
IUPAC Name[3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCCC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OOCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOOC(=O)NCC2(C)CC(NC(=O)CCOOC(=O)C(=C)C)CC(C)(C)C2)C1
InChIInChI=1S/C50H90N4O15Si2/c1-37(2)43(57)65-63-25-21-41(55)53-39-29-47(5,6)33-49(9,31-39)35-51-45(59)67-61-23-17-15-19-27-70(11,12)69-71(13,14)28-20-16-18-24-62-68-46(60)52-36-50(10)32-40(30-48(7,8)34-50)54-42(56)22-26-64-66-44(58)38(3)4/h39-40H,1,3,15-36H2,2,4-14H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56)
InChIKeyPSLOMKBEDGTLSB-UHFFFAOYSA-N
XLogP9.35
TPSA233.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.45
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate with MolForge

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Related Compounds

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
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-[5-[[2-[[[dimethyl-[3-[2-[[3,3,5-trimethyl-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]cyclohexyl]carbamoyloxy]ethoxy]propyl]silyl]oxy-dimethylsilyl]methyl-dimethylsilyl]acetyl]amino]-1,3,3-trimethylcyclohexyl]propanoyloxy]ethyl 2-methylprop-2-enoate;methane
CID 159101024
2-[2-[3-[[3-[2-[[5-[[4-[2-(2-acetyloxy-1,1-difluoroethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3,4,4-tetrafluorobutoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 169316213
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
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
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-butoxyethyl N-[3,3,5-trimethyl-5-[[2-[methyl(2-methylprop-2-enoyl)phosphanyl]ethylperoxycarbonylamino]methyl]cyclohexyl]carbamate
CID 156541956
2-[7-[[5-[[2,2-difluoro-2-(2-fluoroethoxy)ethoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate;2-[3-[[[[[[[[[[[[[[[[[[[[[[[[[dimethyl(methylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxycarbonylamino]ethyl 2-methylprop-2-enoate;ethane;2-fluoroethyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 161320452
2-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065445
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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate?
The IUPAC name of [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate (CID 161127055) is [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate.
What is the SMILES notation for [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate?
The canonical SMILES for [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOCCC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OOCCCCC[Si](C)(C)O[Si](C)(C)CCCCCOOC(=O)NCC2(C)CC(NC(=O)CCOOC(=O)C(=C)C)CC(C)(C)C2)C1.
What is the InChIKey of [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate?
The InChIKey is PSLOMKBEDGTLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90N4O15Si2/c1-37(2)43(57)65-63-25-21-41(55)53-39-29-47(5,6)33-49(9,31-39)35-51-45(59)67-61-23-17-15-19-27-70(11,12)69-71(13,14)28-20-16-18-24-62-68-46(60)52-36-50(10)32-40(30-48(7,8)34-50)54-42(56)22-26-64-66-44(58)38(3)4/h39-40H,1,3,15-36H2,2,4-14H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56).
What are the key properties of [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate?
[3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate has a molecular weight of 1043.45 g/mol, XLogP of 9.35, 32 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[5-[[dimethyl-[5-[[1,3,3-trimethyl-5-[3-(2-methylprop-2-enoylperoxy)propanoylamino]cyclohexyl]methylcarbamoylperoxy]pentyl]silyl]oxy-dimethylsilyl]pentylperoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]amino]-3-oxopropyl] 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 161127055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).