N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide

C48H82N10O22S2 — CID 134490232

IUPACN-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide
SMILESCCCSCC(CCC(=O)NC(COCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)(COCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)COCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)SCCC
InChIInChI=1S/C48H82N10O22S2/c1-3-13-81-24-31(82-14-4-2)5-6-35(62)49-48(25-72-21-28-15-56(53-50-28)7-10-75-45-42(69)39(66)36(63)32(18-59)78-45,26-73-22-29-16-57(54-51-29)8-11-76-46-43(70)40(67)37(64)33(19-60)79-46)27-74-23-30-17-58(55-52-30)9-12-77-47-44(71)41(68)38(65)34(20-61)80-47/h15-17,31-34,36-47,59-61,63-71H,3-14,18-27H2,1-2H3,(H,49,62)
InChIKeyVBRWRKWEEMPLRE-UHFFFAOYSA-N
MW1215.37 g/mol
LogP-5.85
Rot. Bonds38

About N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide

N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide (PubChem CID 134490232) has the molecular formula C48H82N10O22S2 and a molecular weight of 1215.37 g/mol. Its IUPAC name is N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide.

Molecular Properties

Compound NameN-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide
PubChem CID134490232
Molecular FormulaC48H82N10O22S2
Molecular Weight1215.37 g/mol
Exact Mass1214.50
IUPAC NameN-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide
SMILESCCCSCC(CCC(=O)NC(COCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)(COCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)COCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)SCCC
InChIInChI=1S/C48H82N10O22S2/c1-3-13-81-24-31(82-14-4-2)5-6-35(62)49-48(25-72-21-28-15-56(53-50-28)7-10-75-45-42(69)39(66)36(63)32(18-59)78-45,26-73-22-29-16-57(54-51-29)8-11-76-46-43(70)40(67)37(64)33(19-60)79-46)27-74-23-30-17-58(55-52-30)9-12-77-47-44(71)41(68)38(65)34(20-61)80-47/h15-17,31-34,36-47,59-61,63-71H,3-14,18-27H2,1-2H3,(H,49,62)
InChIKeyVBRWRKWEEMPLRE-UHFFFAOYSA-N
XLogP-5.85
TPSA447.06 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds38
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.37
LogP ≤ 5-5.85
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide with MolForge

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Related Compounds

3-(3-azidopropylsulfanyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide;N-[1,3-bis[[1-[3-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]sulfanylpropyl]triazol-4-yl]methoxy]-2-methylpropan-2-yl]-4,5-bis(propylsulfanyl)pentanamide;methane;N-[2-methyl-1,3-bis(prop-2-ynoxy)propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide
CID 158398162
1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate
CID 62706242
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188
3,5-bis[[1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]benzoic acid
CID 126705392
(2S,3R,4S,5S,6R)-2-[[1-(2-butyloctyl)triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102450681
(2S,3S,4S,5S,6R)-2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139212609
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
CID 51031702
N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
CID 102399262
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[1-[2-[2-[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 172897738
(2R,3R,4S,5R,6S)-2-[(1-octadecyltriazol-4-yl)methoxy]-6-[[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1-octadecyltriazol-4-yl)methoxy]oxan-2-yl]methyldisulfanyl]methyl]oxane-3,4,5-triol
CID 102266803
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]oxan-3-yl]acetamide
CID 118248899

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide?
The IUPAC name of N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide (CID 134490232) is N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide.
What is the SMILES notation for N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide?
The canonical SMILES for N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide is CCCSCC(CCC(=O)NC(COCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)(COCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)COCc1cn(CCOC2OC(CO)C(O)C(O)C2O)nn1)SCCC.
What is the InChIKey of N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide?
The InChIKey is VBRWRKWEEMPLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82N10O22S2/c1-3-13-81-24-31(82-14-4-2)5-6-35(62)49-48(25-72-21-28-15-56(53-50-28)7-10-75-45-42(69)39(66)36(63)32(18-59)78-45,26-73-22-29-16-57(54-51-29)8-11-76-46-43(70)40(67)37(64)33(19-60)79-46)27-74-23-30-17-58(55-52-30)9-12-77-47-44(71)41(68)38(65)34(20-61)80-47/h15-17,31-34,36-47,59-61,63-71H,3-14,18-27H2,1-2H3,(H,49,62).
What are the key properties of N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide?
N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide has a molecular weight of 1215.37 g/mol, XLogP of -5.85, 38 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-4,5-bis(propylsulfanyl)pentanamide is sourced from PubChem (CID 134490232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).