N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide

C30H32F3N7O7S — CID 155797797

IUPACN-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(NC(C)=O)c3)nn2)[C@H]1O
InChIInChI=1S/C30H32F3N7O7S/c1-14(42)34-17-5-3-4-15(6-17)20-9-39(37-35-20)22-12-46-13-24(27(22)43)48-30-29(45-2)26(28(44)23(11-41)47-30)40-10-21(36-38-40)16-7-18(31)25(33)19(32)8-16/h3-10,22-24,26-30,41,43-44H,11-13H2,1-2H3,(H,34,42)/t22-,23+,24+,26-,27+,28-,29+,30-/m0/s1
InChIKeyXPKKLERBSGKSOA-KKEUTGBGSA-N
MW691.69 g/mol
LogP1.95
Rot. Bonds9

About N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide

N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide (PubChem CID 155797797) has the molecular formula C30H32F3N7O7S and a molecular weight of 691.69 g/mol. Its IUPAC name is N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide
PubChem CID155797797
Molecular FormulaC30H32F3N7O7S
Molecular Weight691.69 g/mol
Exact Mass691.20
IUPAC NameN-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(NC(C)=O)c3)nn2)[C@H]1O
InChIInChI=1S/C30H32F3N7O7S/c1-14(42)34-17-5-3-4-15(6-17)20-9-39(37-35-20)22-12-46-13-24(27(22)43)48-30-29(45-2)26(28(44)23(11-41)47-30)40-10-21(36-38-40)16-7-18(31)25(33)19(32)8-16/h3-10,22-24,26-30,41,43-44H,11-13H2,1-2H3,(H,34,42)/t22-,23+,24+,26-,27+,28-,29+,30-/m0/s1
InChIKeyXPKKLERBSGKSOA-KKEUTGBGSA-N
XLogP1.95
TPSA178.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.69
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide (CID 155797797) is N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(NC(C)=O)c3)nn2)[C@H]1O.
What is the InChIKey of N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide?
The InChIKey is XPKKLERBSGKSOA-KKEUTGBGSA-N. The full InChI is InChI=1S/C30H32F3N7O7S/c1-14(42)34-17-5-3-4-15(6-17)20-9-39(37-35-20)22-12-46-13-24(27(22)43)48-30-29(45-2)26(28(44)23(11-41)47-30)40-10-21(36-38-40)16-7-18(31)25(33)19(32)8-16/h3-10,22-24,26-30,41,43-44H,11-13H2,1-2H3,(H,34,42)/t22-,23+,24+,26-,27+,28-,29+,30-/m0/s1.
What are the key properties of N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide?
N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide has a molecular weight of 691.69 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 155797797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).