N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide

C32H38N8O10S — CID 52941210

IUPACN-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIInChI=1S/C32H38N8O10S/c41-15-21-25(43)23(39-13-19(35-37-39)29(47)33-11-17-7-3-1-4-8-17)27(45)31(49-21)51-32-28(46)24(26(44)22(16-42)50-32)40-14-20(36-38-40)30(48)34-12-18-9-5-2-6-10-18/h1-10,13-14,21-28,31-32,41-46H,11-12,15-16H2,(H,33,47)(H,34,48)/t21-,22-,23+,24+,25+,26+,27-,28-,31+,32+/m1/s1
InChIKeyYSEDRRHHNFQPAP-XJAYPJHFSA-N
MW726.77 g/mol
LogP-1.88
Rot. Bonds12

About N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide

N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide (PubChem CID 52941210) has the molecular formula C32H38N8O10S and a molecular weight of 726.77 g/mol. Its IUPAC name is N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide
PubChem CID52941210
Molecular FormulaC32H38N8O10S
Molecular Weight726.77 g/mol
Exact Mass726.24
IUPAC NameN-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIInChI=1S/C32H38N8O10S/c41-15-21-25(43)23(39-13-19(35-37-39)29(47)33-11-17-7-3-1-4-8-17)27(45)31(49-21)51-32-28(46)24(26(44)22(16-42)50-32)40-14-20(36-38-40)30(48)34-12-18-9-5-2-6-10-18/h1-10,13-14,21-28,31-32,41-46H,11-12,15-16H2,(H,33,47)(H,34,48)/t21-,22-,23+,24+,25+,26+,27-,28-,31+,32+/m1/s1
InChIKeyYSEDRRHHNFQPAP-XJAYPJHFSA-N
XLogP-1.88
TPSA259.46 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.77
LogP ≤ 5-1.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide (CID 52941210) is N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide is O=C(NCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1.
What is the InChIKey of N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide?
The InChIKey is YSEDRRHHNFQPAP-XJAYPJHFSA-N. The full InChI is InChI=1S/C32H38N8O10S/c41-15-21-25(43)23(39-13-19(35-37-39)29(47)33-11-17-7-3-1-4-8-17)27(45)31(49-21)51-32-28(46)24(26(44)22(16-42)50-32)40-14-20(36-38-40)30(48)34-12-18-9-5-2-6-10-18/h1-10,13-14,21-28,31-32,41-46H,11-12,15-16H2,(H,33,47)(H,34,48)/t21-,22-,23+,24+,25+,26+,27-,28-,31+,32+/m1/s1.
What are the key properties of N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide?
N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide has a molecular weight of 726.77 g/mol, XLogP of -1.88, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 52941210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).