(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C47H60F5N5O14 — CID 175627723

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 175627723) has the molecular formula C47H60F5N5O14 and a molecular weight of 1014.01 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 175627723
• Molecular Formula: C47H60F5N5O14
• Molecular Weight: 1014.01 g/mol
• Exact Mass: 1013.41
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(=O)N[C@H](CC[C@@H](O)OCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1)C[C@H](O)CCNC(=O)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C47H60F5N5O14/c1-32(58)54-34(29-36(59)12-14-53-47(62)33-6-5-9-38(28-33)70-37-7-3-2-4-8-37)10-11-39(60)69-27-26-67-24-25-68-31-35-30-57(56-55-35)15-17-64-19-21-66-23-22-65-20-18-63-16-13-40(61)71-46-44(51)42(49)41(48)43(50)45(46)52/h2-9,28,30,34,36,39,59-60H,10-27,29,31H2,1H3,(H,53,62)(H,54,58)/t34-,36-,39+/m1/s1
• InChIKey: BGXOVYMZFYPEGQ-XLJMKZDWSA-N
• XLogP: 4.55
• TPSA: 229.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.01
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 175627723) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CC(=O)N[C@H](CC[C@@H](O)OCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nn1)C[C@H](O)CCNC(=O)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is BGXOVYMZFYPEGQ-XLJMKZDWSA-N. The full InChI is InChI=1S/C47H60F5N5O14/c1-32(58)54-34(29-36(59)12-14-53-47(62)33-6-5-9-38(28-33)70-37-7-3-2-4-8-37)10-11-39(60)69-27-26-67-24-25-68-31-35-30-57(56-55-35)15-17-64-19-21-66-23-22-65-20-18-63-16-13-40(61)71-46-44(51)42(49)41(48)43(50)45(46)52/h2-9,28,30,34,36,39,59-60H,10-27,29,31H2,1H3,(H,53,62)(H,54,58)/t34-,36-,39+/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1014.01 g/mol, XLogP of 4.55, 37 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[(1S,4R,6R)-4-acetamido-1,6-dihydroxy-8-[(3-phenoxybenzoyl)amino]octoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 175627723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).