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

C34H47Cl2N5O8S — CID 118103665

IUPAC3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C34H47Cl2N5O8S/c1-38(17-28(43)31(45)32(46)29(44)18-42)34(48)37-10-4-5-13-49-30-15-23(35)21(14-24(30)36)16-39-20-50-19-27(39)33(47)41-12-11-40(22-8-9-22)25-6-2-3-7-26(25)41/h2-3,6-7,14-15,22,27-29,31-32,42-46H,4-5,8-13,16-20H2,1H3,(H,37,48)/t27-,28-,29+,31+,32+/m0/s1
InChIKeySHPRYSGXAQRVRI-PMFFMQSYSA-N
MW756.75 g/mol
LogP2.12
Rot. Bonds16

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

3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 118103665) has the molecular formula C34H47Cl2N5O8S and a molecular weight of 756.75 g/mol. Its IUPAC name is 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID118103665
Molecular FormulaC34H47Cl2N5O8S
Molecular Weight756.75 g/mol
Exact Mass755.25
IUPAC Name3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C34H47Cl2N5O8S/c1-38(17-28(43)31(45)32(46)29(44)18-42)34(48)37-10-4-5-13-49-30-15-23(35)21(14-24(30)36)16-39-20-50-19-27(39)33(47)41-12-11-40(22-8-9-22)25-6-2-3-7-26(25)41/h2-3,6-7,14-15,22,27-29,31-32,42-46H,4-5,8-13,16-20H2,1H3,(H,37,48)/t27-,28-,29+,31+,32+/m0/s1
InChIKeySHPRYSGXAQRVRI-PMFFMQSYSA-N
XLogP2.12
TPSA169.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.75
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 118103665) is 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.
What is the InChIKey of 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is SHPRYSGXAQRVRI-PMFFMQSYSA-N. The full InChI is InChI=1S/C34H47Cl2N5O8S/c1-38(17-28(43)31(45)32(46)29(44)18-42)34(48)37-10-4-5-13-49-30-15-23(35)21(14-24(30)36)16-39-20-50-19-27(39)33(47)41-12-11-40(22-8-9-22)25-6-2-3-7-26(25)41/h2-3,6-7,14-15,22,27-29,31-32,42-46H,4-5,8-13,16-20H2,1H3,(H,37,48)/t27-,28-,29+,31+,32+/m0/s1.
What are the key properties of 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 756.75 g/mol, XLogP of 2.12, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]butyl]-1-methyl-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 118103665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).