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

C33H44Cl2N4O8S — CID 118103663

IUPAC4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C33H44Cl2N4O8S/c1-36(16-27(41)31(44)32(45)28(42)17-40)30(43)7-4-12-47-29-14-22(34)20(13-23(29)35)15-37-19-48-18-26(37)33(46)39-11-10-38(21-8-9-21)24-5-2-3-6-25(24)39/h2-3,5-6,13-14,21,26-28,31-32,40-42,44-45H,4,7-12,15-19H2,1H3/t26-,27-,28+,31+,32+/m0/s1
InChIKeyZQDFTKQUVZMMCU-IIYBCFIJSA-N
MW727.71 g/mol
LogP1.94
Rot. Bonds15

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

4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide (PubChem CID 118103663) has the molecular formula C33H44Cl2N4O8S and a molecular weight of 727.71 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]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide.

Molecular Properties

Compound Name4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide
PubChem CID118103663
Molecular FormulaC33H44Cl2N4O8S
Molecular Weight727.71 g/mol
Exact Mass726.23
IUPAC Name4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C33H44Cl2N4O8S/c1-36(16-27(41)31(44)32(45)28(42)17-40)30(43)7-4-12-47-29-14-22(34)20(13-23(29)35)15-37-19-48-18-26(37)33(46)39-11-10-38(21-8-9-21)24-5-2-3-6-25(24)39/h2-3,5-6,13-14,21,26-28,31-32,40-42,44-45H,4,7-12,15-19H2,1H3/t26-,27-,28+,31+,32+/m0/s1
InChIKeyZQDFTKQUVZMMCU-IIYBCFIJSA-N
XLogP1.94
TPSA157.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.71
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide 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]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide?
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]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide (CID 118103663) is 4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide.
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]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide?
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]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.
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]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide?
The InChIKey is ZQDFTKQUVZMMCU-IIYBCFIJSA-N. The full InChI is InChI=1S/C33H44Cl2N4O8S/c1-36(16-27(41)31(44)32(45)28(42)17-40)30(43)7-4-12-47-29-14-22(34)20(13-23(29)35)15-37-19-48-18-26(37)33(46)39-11-10-38(21-8-9-21)24-5-2-3-6-25(24)39/h2-3,5-6,13-14,21,26-28,31-32,40-42,44-45H,4,7-12,15-19H2,1H3/t26-,27-,28+,31+,32+/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]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide?
4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide has a molecular weight of 727.71 g/mol, XLogP of 1.94, 15 rotatable bonds, 5 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]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide is sourced from PubChem (CID 118103663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).