2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate

C46H84N6O21 — CID 90322172

IUPAC2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate
SMILESCCCOCCNC(=O)OCC(C)(COC(=O)NCCOCCC)C(=O)OCCOCCOC(=O)C(C)(COC(=O)NCCOCCNC(=O)OC(C)(C)C)COC(=O)NCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C46H84N6O21/c1-11-19-61-21-13-47-37(55)68-31-45(9,32-69-38(56)48-14-22-62-20-12-2)35(53)66-29-27-65-28-30-67-36(54)46(10,33-70-39(57)49-15-23-63-25-17-51-41(59)72-43(3,4)5)34-71-40(58)50-16-24-64-26-18-52-42(60)73-44(6,7)8/h11-34H2,1-10H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,60)
InChIKeyYHCFAYRRJIAPMV-UHFFFAOYSA-N
MW1057.20 g/mol
LogP2.94
Rot. Bonds38

About 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate

2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate (PubChem CID 90322172) has the molecular formula C46H84N6O21 and a molecular weight of 1057.20 g/mol. Its IUPAC name is 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate.

Molecular Properties

Compound Name2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate
PubChem CID90322172
Molecular FormulaC46H84N6O21
Molecular Weight1057.20 g/mol
Exact Mass1056.57
IUPAC Name2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate
SMILESCCCOCCNC(=O)OCC(C)(COC(=O)NCCOCCC)C(=O)OCCOCCOC(=O)C(C)(COC(=O)NCCOCCNC(=O)OC(C)(C)C)COC(=O)NCCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C46H84N6O21/c1-11-19-61-21-13-47-37(55)68-31-45(9,32-69-38(56)48-14-22-62-20-12-2)35(53)66-29-27-65-28-30-67-36(54)46(10,33-70-39(57)49-15-23-63-25-17-51-41(59)72-43(3,4)5)34-71-40(58)50-16-24-64-26-18-52-42(60)73-44(6,7)8/h11-34H2,1-10H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,60)
InChIKeyYHCFAYRRJIAPMV-UHFFFAOYSA-N
XLogP2.94
TPSA328.73 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.20
LogP ≤ 52.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate 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

tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989
2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethyl N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 138694078
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
2-propoxyethyl 2-(ethylcarbamoyloxymethyl)-3-[2-(2-hydroxypropanoyloxy)propanoyloxy]-2-methylpropanoate
CID 58363725
tert-butyl N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]carbamate;molecular hydrogen
CID 177223683
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate
CID 140943165
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate?
The IUPAC name of 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate (CID 90322172) is 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate.
What is the SMILES notation for 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate?
The canonical SMILES for 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate is CCCOCCNC(=O)OCC(C)(COC(=O)NCCOCCC)C(=O)OCCOCCOC(=O)C(C)(COC(=O)NCCOCCNC(=O)OC(C)(C)C)COC(=O)NCCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate?
The InChIKey is YHCFAYRRJIAPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N6O21/c1-11-19-61-21-13-47-37(55)68-31-45(9,32-69-38(56)48-14-22-62-20-12-2)35(53)66-29-27-65-28-30-67-36(54)46(10,33-70-39(57)49-15-23-63-25-17-51-41(59)72-43(3,4)5)34-71-40(58)50-16-24-64-26-18-52-42(60)73-44(6,7)8/h11-34H2,1-10H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,60).
What are the key properties of 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate?
2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate has a molecular weight of 1057.20 g/mol, XLogP of 2.94, 38 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate is sourced from PubChem (CID 90322172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).