4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide

C48H64Cl2N6O15S — CID 118103671

About 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide

4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide (PubChem CID 118103671) has the molecular formula C48H64Cl2N6O15S and a molecular weight of 1068.04 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]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide
• PubChem CID: 118103671
• Molecular Formula: C48H64Cl2N6O15S
• Molecular Weight: 1068.04 g/mol
• Exact Mass: 1066.35
• IUPAC Name: 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide
• SMILES: O=C(NCCCN(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C48H64Cl2N6O15S/c49-31-20-38(32(50)19-29(31)21-54-26-72-25-35(54)48(70)56-18-17-55(30-11-12-30)33-5-1-2-6-34(33)56)71-24-27-7-9-28(10-8-27)47(69)53(15-3-13-51-45(67)43(65)41(63)39(61)36(59)22-57)16-4-14-52-46(68)44(66)42(64)40(62)37(60)23-58/h1-2,5-10,19-20,30,35-37,39-44,57-66H,3-4,11-18,21-26H2,(H,51,67)(H,52,68)/t35-,36+,37+,39+,40+,41-,42-,43+,44+/m0/s1
• InChIKey: MDYNNTQRPUHDLX-ZYCBPIFHSA-N
• XLogP: -1.21
• TPSA: 316.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.04
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide?

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]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide (CID 118103671) is 4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide.

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]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide?

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]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide is O=C(NCCCN(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

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]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide?

The InChIKey is MDYNNTQRPUHDLX-ZYCBPIFHSA-N. The full InChI is InChI=1S/C48H64Cl2N6O15S/c49-31-20-38(32(50)19-29(31)21-54-26-72-25-35(54)48(70)56-18-17-55(30-11-12-30)33-5-1-2-6-34(33)56)71-24-27-7-9-28(10-8-27)47(69)53(15-3-13-51-45(67)43(65)41(63)39(61)36(59)22-57)16-4-14-52-46(68)44(66)42(64)40(62)37(60)23-58/h1-2,5-10,19-20,30,35-37,39-44,57-66H,3-4,11-18,21-26H2,(H,51,67)(H,52,68)/t35-,36+,37+,39+,40+,41-,42-,43+,44+/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]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide?

4-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenoxy]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide has a molecular weight of 1068.04 g/mol, XLogP of -1.21, 26 rotatable bonds, 12 hydrogen bond donors, and 18 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]methyl]-N,N-bis[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]benzamide is sourced from PubChem (CID 118103671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).