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

C34H47ClN4O7S — CID 159218976

IUPAC5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1ccc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIInChI=1S/C34H47ClN4O7S/c1-36(18-29(41)32(44)33(45)30(42)19-40)31(43)9-5-2-6-22-10-13-25(35)23(16-22)17-37-21-47-20-28(37)34(46)39-15-14-38(24-11-12-24)26-7-3-4-8-27(26)39/h3-4,7-8,10,13,16,24,28-30,32-33,40-42,44-45H,2,5-6,9,11-12,14-15,17-21H2,1H3/t28-,29-,30+,32+,33+/m0/s1
InChIKeyKRLAVAFXCLQAFG-KVWIHSIESA-N
MW691.29 g/mol
LogP1.84
Rot. Bonds15

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

5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (PubChem CID 159218976) has the molecular formula C34H47ClN4O7S and a molecular weight of 691.29 g/mol. Its IUPAC name is 5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.

Molecular Properties

Compound Name5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
PubChem CID159218976
Molecular FormulaC34H47ClN4O7S
Molecular Weight691.29 g/mol
Exact Mass690.29
IUPAC Name5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1ccc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)c1
InChIInChI=1S/C34H47ClN4O7S/c1-36(18-29(41)32(44)33(45)30(42)19-40)31(43)9-5-2-6-22-10-13-25(35)23(16-22)17-37-21-47-20-28(37)34(46)39-15-14-38(24-11-12-24)26-7-3-4-8-27(26)39/h3-4,7-8,10,13,16,24,28-30,32-33,40-42,44-45H,2,5-6,9,11-12,14-15,17-21H2,1H3/t28-,29-,30+,32+,33+/m0/s1
InChIKeyKRLAVAFXCLQAFG-KVWIHSIESA-N
XLogP1.84
TPSA148.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.29
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The IUPAC name of 5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide (CID 159218976) is 5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide.
What is the SMILES notation for 5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The canonical SMILES for 5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1ccc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)c1.
What is the InChIKey of 5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
The InChIKey is KRLAVAFXCLQAFG-KVWIHSIESA-N. The full InChI is InChI=1S/C34H47ClN4O7S/c1-36(18-29(41)32(44)33(45)30(42)19-40)31(43)9-5-2-6-22-10-13-25(35)23(16-22)17-37-21-47-20-28(37)34(46)39-15-14-38(24-11-12-24)26-7-3-4-8-27(26)39/h3-4,7-8,10,13,16,24,28-30,32-33,40-42,44-45H,2,5-6,9,11-12,14-15,17-21H2,1H3/t28-,29-,30+,32+,33+/m0/s1.
What are the key properties of 5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide?
5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide has a molecular weight of 691.29 g/mol, XLogP of 1.84, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanamide is sourced from PubChem (CID 159218976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).