4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide

C36H42Cl2N4O8S — CID 71599441

IUPAC4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESO=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
InChIInChI=1S/C36H42Cl2N4O8S/c37-25-14-32(50-18-21-5-7-22(8-6-21)35(48)39-15-30(44)33(46)34(47)31(45)17-43)26(38)13-23(25)16-40-20-51-19-29(40)36(49)42-12-11-41(24-9-10-24)27-3-1-2-4-28(27)42/h1-8,13-14,24,29-31,33-34,43-47H,9-12,15-20H2,(H,39,48)/t29-,30-,31+,33+,34+/m0/s1
InChIKeyVQICVPORQPLTMV-IKVATAHOSA-N
MW761.73 g/mol
LogP2.63
Rot. Bonds14

About 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide

4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (PubChem CID 71599441) has the molecular formula C36H42Cl2N4O8S and a molecular weight of 761.73 g/mol. Its IUPAC name is 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.

Molecular Properties

Compound Name4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
PubChem CID71599441
Molecular FormulaC36H42Cl2N4O8S
Molecular Weight761.73 g/mol
Exact Mass760.21
IUPAC Name4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESO=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1
InChIInChI=1S/C36H42Cl2N4O8S/c37-25-14-32(50-18-21-5-7-22(8-6-21)35(48)39-15-30(44)33(46)34(47)31(45)17-43)26(38)13-23(25)16-40-20-51-19-29(40)36(49)42-12-11-41(24-9-10-24)27-3-1-2-4-28(27)42/h1-8,13-14,24,29-31,33-34,43-47H,9-12,15-20H2,(H,39,48)/t29-,30-,31+,33+,34+/m0/s1
InChIKeyVQICVPORQPLTMV-IKVATAHOSA-N
XLogP2.63
TPSA166.27 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.73
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The IUPAC name of 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (CID 71599441) is 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.
What is the SMILES notation for 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The canonical SMILES for 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide is O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1.
What is the InChIKey of 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The InChIKey is VQICVPORQPLTMV-IKVATAHOSA-N. The full InChI is InChI=1S/C36H42Cl2N4O8S/c37-25-14-32(50-18-21-5-7-22(8-6-21)35(48)39-15-30(44)33(46)34(47)31(45)17-43)26(38)13-23(25)16-40-20-51-19-29(40)36(49)42-12-11-41(24-9-10-24)27-3-1-2-4-28(27)42/h1-8,13-14,24,29-31,33-34,43-47H,9-12,15-20H2,(H,39,48)/t29-,30-,31+,33+,34+/m0/s1.
What are the key properties of 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide has a molecular weight of 761.73 g/mol, XLogP of 2.63, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide is sourced from PubChem (CID 71599441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).