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

C36H42Cl2N4O8S — CID 118104381

IUPAC3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-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)c1cccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)c1
InChIInChI=1S/C36H42Cl2N4O8S/c37-26-14-23(18-50-25-5-3-4-21(12-25)35(48)39-15-31(44)33(46)34(47)32(45)17-43)27(38)13-22(26)16-40-20-51-19-30(40)36(49)42-11-10-41(24-8-9-24)28-6-1-2-7-29(28)42/h1-7,12-14,24,30-34,43-47H,8-11,15-20H2,(H,39,48)/t30-,31-,32+,33+,34+/m0/s1
InChIKeyBTOAALODSZMFQE-VHFAWWBMSA-N
MW761.73 g/mol
LogP2.63
Rot. Bonds14

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

3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (PubChem CID 118104381) has the molecular formula C36H42Cl2N4O8S and a molecular weight of 761.73 g/mol. Its IUPAC name is 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.

Molecular Properties

Compound Name3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
PubChem CID118104381
Molecular FormulaC36H42Cl2N4O8S
Molecular Weight761.73 g/mol
Exact Mass760.21
IUPAC Name3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-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)c1cccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)c1
InChIInChI=1S/C36H42Cl2N4O8S/c37-26-14-23(18-50-25-5-3-4-21(12-25)35(48)39-15-31(44)33(46)34(47)32(45)17-43)27(38)13-22(26)16-40-20-51-19-30(40)36(49)42-11-10-41(24-8-9-24)28-6-1-2-7-29(28)42/h1-7,12-14,24,30-34,43-47H,8-11,15-20H2,(H,39,48)/t30-,31-,32+,33+,34+/m0/s1
InChIKeyBTOAALODSZMFQE-VHFAWWBMSA-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 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-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 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The IUPAC name of 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (CID 118104381) is 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.
What is the SMILES notation for 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The canonical SMILES for 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-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)c1cccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)c1.
What is the InChIKey of 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The InChIKey is BTOAALODSZMFQE-VHFAWWBMSA-N. The full InChI is InChI=1S/C36H42Cl2N4O8S/c37-26-14-23(18-50-25-5-3-4-21(12-25)35(48)39-15-31(44)33(46)34(47)32(45)17-43)27(38)13-22(26)16-40-20-51-19-30(40)36(49)42-11-10-41(24-8-9-24)28-6-1-2-7-29(28)42/h1-7,12-14,24,30-34,43-47H,8-11,15-20H2,(H,39,48)/t30-,31-,32+,33+,34+/m0/s1.
What are the key properties of 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-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 3-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide is sourced from PubChem (CID 118104381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).