methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate

C29H44N2O17 — CID 11365988

IUPACmethyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCNC(=O)COCC(=O)NCCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C29H44N2O17/c1-42-27(41)15-4-2-5-16(10-15)44-9-7-31-20(35)14-43-13-19(34)30-6-3-8-45-28-25(40)23(38)26(18(12-33)47-28)48-29-24(39)22(37)21(36)17(11-32)46-29/h2,4-5,10,17-18,21-26,28-29,32-33,36-40H,3,6-9,11-14H2,1H3,(H,30,34)(H,31,35)/t17-,18-,21+,22+,23-,24-,25-,26+,28-,29-/m1/s1
InChIKeyJUXIKODCJNODQI-FYGHSBFOSA-N
MW692.67 g/mol
LogP-4.87
Rot. Bonds18

About methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate

methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate (PubChem CID 11365988) has the molecular formula C29H44N2O17 and a molecular weight of 692.67 g/mol. Its IUPAC name is methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate
PubChem CID11365988
Molecular FormulaC29H44N2O17
Molecular Weight692.67 g/mol
Exact Mass692.26
IUPAC Namemethyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate
SMILESCOC(=O)c1cccc(OCCNC(=O)COCC(=O)NCCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C29H44N2O17/c1-42-27(41)15-4-2-5-16(10-15)44-9-7-31-20(35)14-43-13-19(34)30-6-3-8-45-28-25(40)23(38)26(18(12-33)47-28)48-29-24(39)22(37)21(36)17(11-32)46-29/h2,4-5,10,17-18,21-26,28-29,32-33,36-40H,3,6-9,11-14H2,1H3,(H,30,34)(H,31,35)/t17-,18-,21+,22+,23-,24-,25-,26+,28-,29-/m1/s1
InChIKeyJUXIKODCJNODQI-FYGHSBFOSA-N
XLogP-4.87
TPSA281.49 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 5-4.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate?
The IUPAC name of methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate (CID 11365988) is methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate?
The canonical SMILES for methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate is COC(=O)c1cccc(OCCNC(=O)COCC(=O)NCCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate?
The InChIKey is JUXIKODCJNODQI-FYGHSBFOSA-N. The full InChI is InChI=1S/C29H44N2O17/c1-42-27(41)15-4-2-5-16(10-15)44-9-7-31-20(35)14-43-13-19(34)30-6-3-8-45-28-25(40)23(38)26(18(12-33)47-28)48-29-24(39)22(37)21(36)17(11-32)46-29/h2,4-5,10,17-18,21-26,28-29,32-33,36-40H,3,6-9,11-14H2,1H3,(H,30,34)(H,31,35)/t17-,18-,21+,22+,23-,24-,25-,26+,28-,29-/m1/s1.
What are the key properties of methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate?
methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate has a molecular weight of 692.67 g/mol, XLogP of -4.87, 18 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-[2-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-2-oxoethoxy]acetyl]amino]ethoxy]benzoate is sourced from PubChem (CID 11365988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).