2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C49H97N3O13Si3 — CID 174013434

IUPAC2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCCC(C)(C)[Si](C)(C)OC(C)(C)[Si](C)(C)CCCOCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCOCCCC(C)(C)[Si](C)(C)O)C1
InChIInChI=1S/C49H97N3O13Si3/c1-39(2)41(53)61-27-23-50-42(54)62-31-28-59-25-19-22-47(7,8)68(16,17)65-48(9,10)66(12,13)34-20-26-60-30-33-64-44(56)52-40-35-45(3,4)37-49(11,36-40)38-51-43(55)63-32-29-58-24-18-21-46(5,6)67(14,15)57/h40,57H,1,18-38H2,2-17H3,(H,50,54)(H,51,55)(H,52,56)
InChIKeyPWEKDBVFCWRRBY-UHFFFAOYSA-N
MW1020.58 g/mol
LogP9.88
Rot. Bonds33

About 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 174013434) has the molecular formula C49H97N3O13Si3 and a molecular weight of 1020.58 g/mol. Its IUPAC name is 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID174013434
Molecular FormulaC49H97N3O13Si3
Molecular Weight1020.58 g/mol
Exact Mass1019.63
IUPAC Name2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCCC(C)(C)[Si](C)(C)OC(C)(C)[Si](C)(C)CCCOCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCOCCCC(C)(C)[Si](C)(C)O)C1
InChIInChI=1S/C49H97N3O13Si3/c1-39(2)41(53)61-27-23-50-42(54)62-31-28-59-25-19-22-47(7,8)68(16,17)65-48(9,10)66(12,13)34-20-26-60-30-33-64-44(56)52-40-35-45(3,4)37-49(11,36-40)38-51-43(55)63-32-29-58-24-18-21-46(5,6)67(14,15)57/h40,57H,1,18-38H2,2-17H3,(H,50,54)(H,51,55)(H,52,56)
InChIKeyPWEKDBVFCWRRBY-UHFFFAOYSA-N
XLogP9.88
TPSA198.44 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.58
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[[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-[[3,3,5-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-[[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-[[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-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
CID 102492920
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 174013434) is 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCOCCCC(C)(C)[Si](C)(C)OC(C)(C)[Si](C)(C)CCCOCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCOCCCC(C)(C)[Si](C)(C)O)C1.
What is the InChIKey of 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is PWEKDBVFCWRRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97N3O13Si3/c1-39(2)41(53)61-27-23-50-42(54)62-31-28-59-25-19-22-47(7,8)68(16,17)65-48(9,10)66(12,13)34-20-26-60-30-33-64-44(56)52-40-35-45(3,4)37-49(11,36-40)38-51-43(55)63-32-29-58-24-18-21-46(5,6)67(14,15)57/h40,57H,1,18-38H2,2-17H3,(H,50,54)(H,51,55)(H,52,56).
What are the key properties of 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 1020.58 g/mol, XLogP of 9.88, 33 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[3-[2-[[3-[[2-[4-[hydroxy(dimethyl)silyl]-4-methylpentoxy]ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]propyl-dimethylsilyl]propan-2-yloxy-dimethylsilyl]-4-methylpentoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174013434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).