O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate

C43H66NO10PS2 — CID 121265177

IUPACO-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate
SMILESCCOC(=S)CCC(C)(C)OCCC(C)(C)OP(=O)(OCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC(C)(C)CCOC(C)(C)CCC(=S)OCC
InChIInChI=1S/C43H66NO10PS2/c1-11-47-37(56)21-23-40(3,4)50-28-25-42(7,8)53-55(46,54-43(9,10)26-29-51-41(5,6)24-22-38(57)48-12-2)52-30-27-44-39(45)49-31-36-34-19-15-13-17-32(34)33-18-14-16-20-35(33)36/h13-20,36H,11-12,21-31H2,1-10H3,(H,44,45)
InChIKeyWMAFOEMBDQYGHS-UHFFFAOYSA-N
MW852.11 g/mol
LogP10.90
Rot. Bonds26

About O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate

O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate (PubChem CID 121265177) has the molecular formula C43H66NO10PS2 and a molecular weight of 852.11 g/mol. Its IUPAC name is O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate.

Molecular Properties

Compound NameO-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate
PubChem CID121265177
Molecular FormulaC43H66NO10PS2
Molecular Weight852.11 g/mol
Exact Mass851.39
IUPAC NameO-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate
SMILESCCOC(=S)CCC(C)(C)OCCC(C)(C)OP(=O)(OCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC(C)(C)CCOC(C)(C)CCC(=S)OCC
InChIInChI=1S/C43H66NO10PS2/c1-11-47-37(56)21-23-40(3,4)50-28-25-42(7,8)53-55(46,54-43(9,10)26-29-51-41(5,6)24-22-38(57)48-12-2)52-30-27-44-39(45)49-31-36-34-19-15-13-17-32(34)33-18-14-16-20-35(33)36/h13-20,36H,11-12,21-31H2,1-10H3,(H,44,45)
InChIKeyWMAFOEMBDQYGHS-UHFFFAOYSA-N
XLogP10.90
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.11
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate 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

9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
9H-fluoren-9-ylmethyl N-[5-[(2-methylpropan-2-yl)oxy]pentyl]carbamate
CID 176788717
9H-fluoren-9-ylmethyl N-[2-(3-aminooxy-3-methylbutoxy)propan-2-yl]carbamate
CID 123216737
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxymethyl]benzoic acid
CID 71011165
2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethylcarbamic acid
CID 170354070
ethyl 2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]acetate
CID 141178701
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177268739
9H-fluoren-9-ylmethyl N-[2-(2-aminoethoxy)ethyl]carbamate;hydrochloride
CID 2756222
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate?
The IUPAC name of O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate (CID 121265177) is O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate.
What is the SMILES notation for O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate?
The canonical SMILES for O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate is CCOC(=S)CCC(C)(C)OCCC(C)(C)OP(=O)(OCCNC(=O)OCC1c2ccccc2-c2ccccc21)OC(C)(C)CCOC(C)(C)CCC(=S)OCC.
What is the InChIKey of O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate?
The InChIKey is WMAFOEMBDQYGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66NO10PS2/c1-11-47-37(56)21-23-40(3,4)50-28-25-42(7,8)53-55(46,54-43(9,10)26-29-51-41(5,6)24-22-38(57)48-12-2)52-30-27-44-39(45)49-31-36-34-19-15-13-17-32(34)33-18-14-16-20-35(33)36/h13-20,36H,11-12,21-31H2,1-10H3,(H,44,45).
What are the key properties of O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate?
O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate has a molecular weight of 852.11 g/mol, XLogP of 10.90, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-[3-[[4-(5-ethoxy-2-methyl-5-sulfanylidenepentan-2-yl)oxy-2-methylbutan-2-yl]oxy-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]phosphoryl]oxy-3-methylbutoxy]-4-methylpentanethioate is sourced from PubChem (CID 121265177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).