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

C33H44Cl2N4O7S — CID 118093582

IUPAC5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESO=C(CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C33H44Cl2N4O7S/c34-23-14-21(24(35)13-20(23)5-1-4-8-30(43)36-15-28(41)31(44)32(45)29(42)17-40)16-37-19-47-18-27(37)33(46)39-12-11-38(22-9-10-22)25-6-2-3-7-26(25)39/h2-3,6-7,13-14,22,27-29,31-32,40-42,44-45H,1,4-5,8-12,15-19H2,(H,36,43)/t27-,28-,29+,31+,32+/m0/s1
InChIKeyQAVASOZPEDBEIQ-PMFFMQSYSA-N
MW711.71 g/mol
LogP2.15
Rot. Bonds15

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

5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (PubChem CID 118093582) has the molecular formula C33H44Cl2N4O7S and a molecular weight of 711.71 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]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.

Molecular Properties

Compound Name5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
PubChem CID118093582
Molecular FormulaC33H44Cl2N4O7S
Molecular Weight711.71 g/mol
Exact Mass710.23
IUPAC Name5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESO=C(CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C33H44Cl2N4O7S/c34-23-14-21(24(35)13-20(23)5-1-4-8-30(43)36-15-28(41)31(44)32(45)29(42)17-40)16-37-19-47-18-27(37)33(46)39-12-11-38(22-9-10-22)25-6-2-3-7-26(25)39/h2-3,6-7,13-14,22,27-29,31-32,40-42,44-45H,1,4-5,8-12,15-19H2,(H,36,43)/t27-,28-,29+,31+,32+/m0/s1
InChIKeyQAVASOZPEDBEIQ-PMFFMQSYSA-N
XLogP2.15
TPSA157.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.71
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide 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]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The IUPAC name of 5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (CID 118093582) is 5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.
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]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The canonical SMILES for 5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is O=C(CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
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]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The InChIKey is QAVASOZPEDBEIQ-PMFFMQSYSA-N. The full InChI is InChI=1S/C33H44Cl2N4O7S/c34-23-14-21(24(35)13-20(23)5-1-4-8-30(43)36-15-28(41)31(44)32(45)29(42)17-40)16-37-19-47-18-27(37)33(46)39-12-11-38(22-9-10-22)25-6-2-3-7-26(25)39/h2-3,6-7,13-14,22,27-29,31-32,40-42,44-45H,1,4-5,8-12,15-19H2,(H,36,43)/t27-,28-,29+,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]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide has a molecular weight of 711.71 g/mol, XLogP of 2.15, 15 rotatable bonds, 6 hydrogen bond donors, and 10 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]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is sourced from PubChem (CID 118093582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).