(2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate

C105H139F5N16O33 — CID 129151877

About (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate (PubChem CID 129151877) has the molecular formula C105H139F5N16O33 and a molecular weight of 2248.34 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 129151877
• Molecular Formula: C105H139F5N16O33
• Molecular Weight: 2248.34 g/mol
• Exact Mass: 2246.96
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
• SMILES: COc1cccc(-c2cn(CC3OC(OCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)(COCCC(=O)NCCCCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)NC(=O)CCCC(=O)Oc4c(F)c(F)c(F)c(F)c4F)C(NC(C)=O)C(OC(C)=O)C3OC(C)=O)nn2)c1
• InChI: InChI=1S/C105H139F5N16O33/c1-61(127)114-92-99(153-67(7)133)95(150-64(4)130)79(55-124-52-76(118-121-124)70-29-25-32-73(49-70)141-10)156-102(92)147-43-22-16-13-19-40-111-82(136)37-46-144-58-105(117-85(139)35-28-36-86(140)159-98-90(109)88(107)87(106)89(108)91(98)110,59-145-47-38-83(137)112-41-20-14-17-23-44-148-103-93(115-62(2)128)100(154-68(8)134)96(151-65(5)131)80(157-103)56-125-53-77(119-122-125)71-30-26-33-74(50-71)142-11)60-146-48-39-84(138)113-42-21-15-18-24-45-149-104-94(116-63(3)129)101(155-69(9)135)97(152-66(6)132)81(158-104)57-126-54-78(120-123-126)72-31-27-34-75(51-72)143-12/h25-27,29-34,49-54,79-81,92-97,99-104H,13-24,28,35-48,55-60H2,1-12H3,(H,111,136)(H,112,137)(H,113,138)(H,114,127)(H,115,128)(H,116,129)(H,117,139)
• InChIKey: YASJOHBLDPRWQH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 590.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 66
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2248.34
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate (CID 129151877) is (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate is COc1cccc(-c2cn(CC3OC(OCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)(COCCC(=O)NCCCCCCOC4OC(Cn5cc(-c6cccc(OC)c6)nn5)C(OC(C)=O)C(OC(C)=O)C4NC(C)=O)NC(=O)CCCC(=O)Oc4c(F)c(F)c(F)c(F)c4F)C(NC(C)=O)C(OC(C)=O)C3OC(C)=O)nn2)c1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate?

The InChIKey is YASJOHBLDPRWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H139F5N16O33/c1-61(127)114-92-99(153-67(7)133)95(150-64(4)130)79(55-124-52-76(118-121-124)70-29-25-32-73(49-70)141-10)156-102(92)147-43-22-16-13-19-40-111-82(136)37-46-144-58-105(117-85(139)35-28-36-86(140)159-98-90(109)88(107)87(106)89(108)91(98)110,59-145-47-38-83(137)112-41-20-14-17-23-44-148-103-93(115-62(2)128)100(154-68(8)134)96(151-65(5)131)80(157-103)56-125-53-77(119-122-125)71-30-26-33-74(50-71)142-11)60-146-48-39-84(138)113-42-21-15-18-24-45-149-104-94(116-63(3)129)101(155-69(9)135)97(152-66(6)132)81(158-104)57-126-54-78(120-123-126)72-31-27-34-75(51-72)143-12/h25-27,29-34,49-54,79-81,92-97,99-104H,13-24,28,35-48,55-60H2,1-12H3,(H,111,136)(H,112,137)(H,113,138)(H,114,127)(H,115,128)(H,116,129)(H,117,139).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate?

(2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate has a molecular weight of 2248.34 g/mol, XLogP of 6.79, 66 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 129151877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).