(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid

C53H74F5N7O17 — CID 176972975

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid (PubChem CID 176972975) has the molecular formula C53H74F5N7O17 and a molecular weight of 1176.20 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid
• PubChem CID: 176972975
• Molecular Formula: C53H74F5N7O17
• Molecular Weight: 1176.20 g/mol
• Exact Mass: 1175.51
• IUPAC Name: (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid
• SMILES: COCCOCCn1cc(CCCCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(F)c(F)c5F)nn4)cc3)O2)cn1
• InChI: InChI=1S/C53H74F5N7O17/c1-34(33-66)61-48-39(67)28-53(52(72)73,80-15-6-4-3-5-7-36-29-60-64(31-36)13-17-76-20-19-74-2)82-51(48)49(71)40(68)30-59-41(69)27-35-8-10-37(11-9-35)38-32-65(63-62-38)14-18-77-22-24-79-26-25-78-23-21-75-16-12-42(70)81-50-46(57)44(55)43(54)45(56)47(50)58/h8-11,29,31-32,34,39-40,48-49,51,61,66-68,71H,3-7,12-28,30,33H2,1-2H3,(H,59,69)(H,72,73)/t34?,39-,40+,48+,49+,51+,53+/m0/s1
• InChIKey: ILVBANDOVZDQIO-UPWBPUQCSA-N
• XLogP: 2.03
• TPSA: 308.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.20
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid (CID 176972975) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid is COCCOCCn1cc(CCCCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)c(F)c(F)c(F)c5F)nn4)cc3)O2)cn1.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid?

The InChIKey is ILVBANDOVZDQIO-UPWBPUQCSA-N. The full InChI is InChI=1S/C53H74F5N7O17/c1-34(33-66)61-48-39(67)28-53(52(72)73,80-15-6-4-3-5-7-36-29-60-64(31-36)13-17-76-20-19-74-2)82-51(48)49(71)40(68)30-59-41(69)27-35-8-10-37(11-9-35)38-32-65(63-62-38)14-18-77-22-24-79-26-25-78-23-21-75-16-12-42(70)81-50-46(57)44(55)43(54)45(56)47(50)58/h8-11,29,31-32,34,39-40,48-49,51,61,66-68,71H,3-7,12-28,30,33H2,1-2H3,(H,59,69)(H,72,73)/t34?,39-,40+,48+,49+,51+,53+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid has a molecular weight of 1176.20 g/mol, XLogP of 2.03, 41 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]acetyl]amino]propyl]-4-hydroxy-5-(1-hydroxypropan-2-ylamino)-2-[6-[1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-yl]hexoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 176972975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).