5-[[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]furan-2-carboxamide

C34H40Cl2N4O9S — CID 118104397

IUPAC5-[[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]furan-2-carboxamide
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)o1
InChIInChI=1S/C34H40Cl2N4O9S/c35-22-12-30(48-16-21-7-8-29(49-21)33(46)37-13-27(42)31(44)32(45)28(43)15-41)23(36)11-19(22)14-38-18-50-17-26(38)34(47)40-10-9-39(20-5-6-20)24-3-1-2-4-25(24)40/h1-4,7-8,11-12,20,26-28,31-32,41-45H,5-6,9-10,13-18H2,(H,37,46)/t26-,27-,28+,31+,32+/m0/s1
InChIKeyUSKBFUMRSGYUDN-IIYBCFIJSA-N
MW751.69 g/mol
LogP2.22
Rot. Bonds14

About 5-[[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]furan-2-carboxamide

5-[[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]furan-2-carboxamide (PubChem CID 118104397) has the molecular formula C34H40Cl2N4O9S and a molecular weight of 751.69 g/mol. Its IUPAC name is 5-[[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]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[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]furan-2-carboxamide
PubChem CID118104397
Molecular FormulaC34H40Cl2N4O9S
Molecular Weight751.69 g/mol
Exact Mass750.19
IUPAC Name5-[[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]furan-2-carboxamide
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)o1
InChIInChI=1S/C34H40Cl2N4O9S/c35-22-12-30(48-16-21-7-8-29(49-21)33(46)37-13-27(42)31(44)32(45)28(43)15-41)23(36)11-19(22)14-38-18-50-17-26(38)34(47)40-10-9-39(20-5-6-20)24-3-1-2-4-25(24)40/h1-4,7-8,11-12,20,26-28,31-32,41-45H,5-6,9-10,13-18H2,(H,37,46)/t26-,27-,28+,31+,32+/m0/s1
InChIKeyUSKBFUMRSGYUDN-IIYBCFIJSA-N
XLogP2.22
TPSA179.41 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.69
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 5-[[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]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[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]furan-2-carboxamide?
The IUPAC name of 5-[[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]furan-2-carboxamide (CID 118104397) is 5-[[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]furan-2-carboxamide.
What is the SMILES notation for 5-[[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]furan-2-carboxamide?
The canonical SMILES for 5-[[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]furan-2-carboxamide 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)o1.
What is the InChIKey of 5-[[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]furan-2-carboxamide?
The InChIKey is USKBFUMRSGYUDN-IIYBCFIJSA-N. The full InChI is InChI=1S/C34H40Cl2N4O9S/c35-22-12-30(48-16-21-7-8-29(49-21)33(46)37-13-27(42)31(44)32(45)28(43)15-41)23(36)11-19(22)14-38-18-50-17-26(38)34(47)40-10-9-39(20-5-6-20)24-3-1-2-4-25(24)40/h1-4,7-8,11-12,20,26-28,31-32,41-45H,5-6,9-10,13-18H2,(H,37,46)/t26-,27-,28+,31+,32+/m0/s1.
What are the key properties of 5-[[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]furan-2-carboxamide?
5-[[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]furan-2-carboxamide has a molecular weight of 751.69 g/mol, XLogP of 2.22, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[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]furan-2-carboxamide is sourced from PubChem (CID 118104397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).