methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate

About methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate

methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate (PubChem CID 11194220) has the molecular formula C59H92N12O26 and a molecular weight of 1385.44 g/mol. Its IUPAC name is methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate.

Molecular Properties

Compound Name	methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate
PubChem CID	11194220
Molecular Formula	C59H92N12O26
Molecular Weight	1385.44 g/mol
Exact Mass	1384.62
IUPAC Name	methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate
SMILES	COC(=O)c1cc(OCCCNC(=O)CCc2cn(CCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c(OCCCNC(=O)CCc2cn(CCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c(OCCCNC(=O)CCc2cn(CCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1
InChI	InChI=1S/C59H92N12O26/c1-88-56(87)34-26-38(89-20-2-14-60-43(75)11-8-35-28-69(66-63-35)17-5-23-92-57-52(84)49(81)46(78)40(31-72)95-57)55(91-22-4-16-62-45(77)13-10-37-30-71(68-65-37)19-7-25-94-59-54(86)51(83)48(80)42(33-74)97-59)39(27-34)90-21-3-15-61-44(76)12-9-36-29-70(67-64-36)18-6-24-93-58-53(85)50(82)47(79)41(32-73)96-58/h26-30,40-42,46-54,57-59,72-74,78-86H,2-25,31-33H2,1H3,(H,60,75)(H,61,76)(H,62,77)/t40-,41-,42-,46+,47+,48+,49+,50+,51+,52-,53-,54-,57-,58-,59-/m1/s1
InChIKey	UIUHJHWUVQRMOL-XRZSAUGYSA-N
XLogP	-6.58
TPSA	531.56 Å²
H-Bond Donors	15
H-Bond Acceptors	35
Rotatable Bonds	43
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.44
LogP ≤ 5	-6.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate?

The IUPAC name of methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate (CID 11194220) is methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate.

What is the SMILES notation for methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate?

The canonical SMILES for methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate is COC(=O)c1cc(OCCCNC(=O)CCc2cn(CCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c(OCCCNC(=O)CCc2cn(CCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c(OCCCNC(=O)CCc2cn(CCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1.

What is the InChIKey of methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate?

The InChIKey is UIUHJHWUVQRMOL-XRZSAUGYSA-N. The full InChI is InChI=1S/C59H92N12O26/c1-88-56(87)34-26-38(89-20-2-14-60-43(75)11-8-35-28-69(66-63-35)17-5-23-92-57-52(84)49(81)46(78)40(31-72)95-57)55(91-22-4-16-62-45(77)13-10-37-30-71(68-65-37)19-7-25-94-59-54(86)51(83)48(80)42(33-74)97-59)39(27-34)90-21-3-15-61-44(76)12-9-36-29-70(67-64-36)18-6-24-93-58-53(85)50(82)47(79)41(32-73)96-58/h26-30,40-42,46-54,57-59,72-74,78-86H,2-25,31-33H2,1H3,(H,60,75)(H,61,76)(H,62,77)/t40-,41-,42-,46+,47+,48+,49+,50+,51+,52-,53-,54-,57-,58-,59-/m1/s1.

What are the key properties of methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate?

methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate has a molecular weight of 1385.44 g/mol, XLogP of -6.58, 43 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,4,5-tris[3-[3-[1-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]propoxy]benzoate is sourced from PubChem (CID 11194220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).