benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate

C51H85N3O24 — CID 56652632

IUPACbenzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate
SMILESO=C(CCOCC(COCCC(=O)NCCO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)OCc1ccccc1)NCCO[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C51H85N3O24/c55-23-32-20-35(45(65)48(68)42(32)62)75-17-10-52-38(58)6-13-71-27-51(30-74-16-9-41(61)78-26-31-4-2-1-3-5-31,28-72-14-7-39(59)53-11-18-76-36-21-33(24-56)43(63)49(69)46(36)66)29-73-15-8-40(60)54-12-19-77-37-22-34(25-57)44(64)50(70)47(37)67/h1-5,32-37,42-50,55-57,62-70H,6-30H2,(H,52,58)(H,53,59)(H,54,60)/t32-,33-,34-,35-,36-,37+,42-,43-,44-,45-,46-,47-,48+,49+,50+/m1/s1
InChIKeyJEKFFBROBKZURI-CEVDWPFSSA-N
MW1124.24 g/mol
LogP-5.87
Rot. Bonds37

About benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate

benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate (PubChem CID 56652632) has the molecular formula C51H85N3O24 and a molecular weight of 1124.24 g/mol. Its IUPAC name is benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate
PubChem CID56652632
Molecular FormulaC51H85N3O24
Molecular Weight1124.24 g/mol
Exact Mass1123.55
IUPAC Namebenzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate
SMILESO=C(CCOCC(COCCC(=O)NCCO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)OCc1ccccc1)NCCO[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C51H85N3O24/c55-23-32-20-35(45(65)48(68)42(32)62)75-17-10-52-38(58)6-13-71-27-51(30-74-16-9-41(61)78-26-31-4-2-1-3-5-31,28-72-14-7-39(59)53-11-18-76-36-21-33(24-56)43(63)49(69)46(36)66)29-73-15-8-40(60)54-12-19-77-37-22-34(25-57)44(64)50(70)47(37)67/h1-5,32-37,42-50,55-57,62-70H,6-30H2,(H,52,58)(H,53,59)(H,54,60)/t32-,33-,34-,35-,36-,37+,42-,43-,44-,45-,46-,47-,48+,49+,50+/m1/s1
InChIKeyJEKFFBROBKZURI-CEVDWPFSSA-N
XLogP-5.87
TPSA420.97 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.24
LogP ≤ 5-5.87
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate?
The IUPAC name of benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate (CID 56652632) is benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate.
What is the SMILES notation for benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate?
The canonical SMILES for benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate is O=C(CCOCC(COCCC(=O)NCCO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)OCc1ccccc1)NCCO[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate?
The InChIKey is JEKFFBROBKZURI-CEVDWPFSSA-N. The full InChI is InChI=1S/C51H85N3O24/c55-23-32-20-35(45(65)48(68)42(32)62)75-17-10-52-38(58)6-13-71-27-51(30-74-16-9-41(61)78-26-31-4-2-1-3-5-31,28-72-14-7-39(59)53-11-18-76-36-21-33(24-56)43(63)49(69)46(36)66)29-73-15-8-40(60)54-12-19-77-37-22-34(25-57)44(64)50(70)47(37)67/h1-5,32-37,42-50,55-57,62-70H,6-30H2,(H,52,58)(H,53,59)(H,54,60)/t32-,33-,34-,35-,36-,37+,42-,43-,44-,45-,46-,47-,48+,49+,50+/m1/s1.
What are the key properties of benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate?
benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate has a molecular weight of 1124.24 g/mol, XLogP of -5.87, 37 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]-2-[[3-oxo-3-[2-[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]-2-[[3-oxo-3-[2-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethylamino]propoxy]methyl]propoxy]propanoate is sourced from PubChem (CID 56652632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).