2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid

C77H128F5N10O34P3 — CID 168749621

About 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid

2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid (PubChem CID 168749621) has the molecular formula C77H128F5N10O34P3 and a molecular weight of 1925.82 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid
• PubChem CID: 168749621
• Molecular Formula: C77H128F5N10O34P3
• Molecular Weight: 1925.82 g/mol
• Exact Mass: 1924.77
• IUPAC Name: 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid
• SMILES: O=C(CCCCO[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1C[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1C[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCc1cn(CCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1
• InChI: InChI=1S/C77H128F5N10O34P3/c78-61-62(79)64(81)75(65(82)63(61)80)126-60(100)16-2-1-6-31-92-43-49(90-91-92)17-18-59(99)89-77(44-119-35-19-56(96)86-28-10-25-83-53(93)13-3-7-32-122-51-41-47(22-38-127(110,111)112)66(101)71(106)69(51)104,45-120-36-20-57(97)87-29-11-26-84-54(94)14-4-8-33-123-52-42-48(23-39-128(113,114)115)67(102)72(107)70(52)105)46-121-37-21-58(98)88-30-12-27-85-55(95)15-5-9-34-124-76-74(109)73(108)68(103)50(125-76)24-40-129(116,117)118/h43,47-48,50-52,66-74,76,101-109H,1-42,44-46H2,(H,83,93)(H,84,94)(H,85,95)(H,86,96)(H,87,97)(H,88,98)(H,89,99)(H2,110,111,112)(H2,113,114,115)(H2,116,117,118)/t47-,48-,50+,51-,52-,66+,67+,68+,69+,70+,71-,72-,73-,74-,76-/m0/s1
• InChIKey: XZKWTMKBKAFZHO-JHKYVHRQSA-N
• XLogP: -1.97
• TPSA: 679.98 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 31
• Rotatable Bonds: 65
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.82
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid?

The IUPAC name of 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid (CID 168749621) is 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid.

What is the SMILES notation for 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid?

The canonical SMILES for 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid is O=C(CCCCO[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1C[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1C[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCc1cn(CCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1.

What is the InChIKey of 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid?

The InChIKey is XZKWTMKBKAFZHO-JHKYVHRQSA-N. The full InChI is InChI=1S/C77H128F5N10O34P3/c78-61-62(79)64(81)75(65(82)63(61)80)126-60(100)16-2-1-6-31-92-43-49(90-91-92)17-18-59(99)89-77(44-119-35-19-56(96)86-28-10-25-83-53(93)13-3-7-32-122-51-41-47(22-38-127(110,111)112)66(101)71(106)69(51)104,45-120-36-20-57(97)87-29-11-26-84-54(94)14-4-8-33-123-52-42-48(23-39-128(113,114)115)67(102)72(107)70(52)105)46-121-37-21-58(98)88-30-12-27-85-55(95)15-5-9-34-124-76-74(109)73(108)68(103)50(125-76)24-40-129(116,117)118/h43,47-48,50-52,66-74,76,101-109H,1-42,44-46H2,(H,83,93)(H,84,94)(H,85,95)(H,86,96)(H,87,97)(H,88,98)(H,89,99)(H2,110,111,112)(H2,113,114,115)(H2,116,117,118)/t47-,48-,50+,51-,52-,66+,67+,68+,69+,70+,71-,72-,73-,74-,76-/m0/s1.

What are the key properties of 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid?

2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid has a molecular weight of 1925.82 g/mol, XLogP of -1.97, 65 rotatable bonds, 22 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[5-oxo-5-[3-[3-[2-[3-[1-[6-oxo-6-(2,3,4,5,6-pentafluorophenoxy)hexyl]triazol-4-yl]propanoylamino]-2-[[3-oxo-3-[3-[5-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(2-phosphonoethyl)cyclohexyl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]pentoxy]cyclohexyl]ethylphosphonic acid is sourced from PubChem (CID 168749621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).