(2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate

C37H54N8O17 — CID 158113649

IUPAC(2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate
SMILESO=C(CCCCCCC(=O)ON1C(=O)CCC1=O)CN(CC(=O)CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)CC(=O)CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C37H54N8O17/c46-18-25-30(54)32(56)34(58)36(60-25)43-13-20(38-40-43)7-9-23(49)16-42(15-22(48)5-3-1-2-4-6-29(53)62-45-27(51)11-12-28(45)52)17-24(50)10-8-21-14-44(41-39-21)37-35(59)33(57)31(55)26(19-47)61-37/h13-14,25-26,30-37,46-47,54-59H,1-12,15-19H2/t25-,26-,30-,31-,32+,33+,34+,35+,36+,37+/m1/s1
InChIKeyFQSWISPHMZKFFY-YZACOYHISA-N
MW882.88 g/mol
LogP-4.66
Rot. Bonds24

About (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate

(2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate (PubChem CID 158113649) has the molecular formula C37H54N8O17 and a molecular weight of 882.88 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate
PubChem CID158113649
Molecular FormulaC37H54N8O17
Molecular Weight882.88 g/mol
Exact Mass882.36
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate
SMILESO=C(CCCCCCC(=O)ON1C(=O)CCC1=O)CN(CC(=O)CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)CC(=O)CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C37H54N8O17/c46-18-25-30(54)32(56)34(58)36(60-25)43-13-20(38-40-43)7-9-23(49)16-42(15-22(48)5-3-1-2-4-6-29(53)62-45-27(51)11-12-28(45)52)17-24(50)10-8-21-14-44(41-39-21)37-35(59)33(57)31(55)26(19-47)61-37/h13-14,25-26,30-37,46-47,54-59H,1-12,15-19H2/t25-,26-,30-,31-,32+,33+,34+,35+,36+,37+/m1/s1
InChIKeyFQSWISPHMZKFFY-YZACOYHISA-N
XLogP-4.66
TPSA359.85 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.88
LogP ≤ 5-4.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 175889498
(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098765
(2,5-dioxopyrrolidin-1-yl) 4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
CID 102588416
(2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane
CID 145168185
N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]tetradecanamide
CID 102368983
N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide
CID 102368982
[2-methyl-2-(octanoyloxymethyl)-3-oxo-3-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methoxy]propyl] octanoate
CID 102336419
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]guanidine
CID 102200767

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate (CID 158113649) is (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate is O=C(CCCCCCC(=O)ON1C(=O)CCC1=O)CN(CC(=O)CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)CC(=O)CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate?
The InChIKey is FQSWISPHMZKFFY-YZACOYHISA-N. The full InChI is InChI=1S/C37H54N8O17/c46-18-25-30(54)32(56)34(58)36(60-25)43-13-20(38-40-43)7-9-23(49)16-42(15-22(48)5-3-1-2-4-6-29(53)62-45-27(51)11-12-28(45)52)17-24(50)10-8-21-14-44(41-39-21)37-35(59)33(57)31(55)26(19-47)61-37/h13-14,25-26,30-37,46-47,54-59H,1-12,15-19H2/t25-,26-,30-,31-,32+,33+,34+,35+,36+,37+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate?
(2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate has a molecular weight of 882.88 g/mol, XLogP of -4.66, 24 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 9-[bis[2-oxo-4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]butyl]amino]-8-oxononanoate is sourced from PubChem (CID 158113649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).