(2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate

C86H131F5N8O31 — CID 161203897

About (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate (PubChem CID 161203897) has the molecular formula C86H131F5N8O31 and a molecular weight of 1868.01 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate
• PubChem CID: 161203897
• Molecular Formula: C86H131F5N8O31
• Molecular Weight: 1868.01 g/mol
• Exact Mass: 1866.88
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate
• SMILES: CC(=O)NC1C(OCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)(COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)C2CCCN2C(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)OC(COC(C)=O)C(OC(C)=O)C1C
• InChI: InChI=1S/C86H131F5N8O31/c1-49-75(95-52(4)100)83(127-62(43-121-55(7)103)78(49)124-58(10)106)118-37-22-16-13-19-33-92-65(109)30-40-115-46-86(98-82(114)61-27-26-36-99(61)68(112)28-25-29-69(113)130-81-73(90)71(88)70(87)72(89)74(81)91,47-116-41-31-66(110)93-34-20-14-17-23-38-119-84-76(96-53(5)101)50(2)79(125-59(11)107)63(128-84)44-122-56(8)104)48-117-42-32-67(111)94-35-21-15-18-24-39-120-85-77(97-54(6)102)51(3)80(126-60(12)108)64(129-85)45-123-57(9)105/h49-51,61-64,75-80,83-85H,13-48H2,1-12H3,(H,92,109)(H,93,110)(H,94,111)(H,95,100)(H,96,101)(H,97,102)(H,98,114)
• InChIKey: UVIPKHCVJVJTBN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 491.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 58
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.01
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

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-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate (CID 161203897) is (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate is CC(=O)NC1C(OCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)(COCCC(=O)NCCCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(C)C2NC(C)=O)NC(=O)C2CCCN2C(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)OC(COC(C)=O)C(OC(C)=O)C1C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate?

The InChIKey is UVIPKHCVJVJTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H131F5N8O31/c1-49-75(95-52(4)100)83(127-62(43-121-55(7)103)78(49)124-58(10)106)118-37-22-16-13-19-33-92-65(109)30-40-115-46-86(98-82(114)61-27-26-36-99(61)68(112)28-25-29-69(113)130-81-73(90)71(88)70(87)72(89)74(81)91,47-116-41-31-66(110)93-34-20-14-17-23-38-119-84-76(96-53(5)101)50(2)79(125-59(11)107)63(128-84)44-122-56(8)104)48-117-42-32-67(111)94-35-21-15-18-24-39-120-85-77(97-54(6)102)51(3)80(126-60(12)108)64(129-85)45-123-57(9)105/h49-51,61-64,75-80,83-85H,13-48H2,1-12H3,(H,92,109)(H,93,110)(H,94,111)(H,95,100)(H,96,101)(H,97,102)(H,98,114).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate?

(2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate has a molecular weight of 1868.01 g/mol, XLogP of 4.68, 58 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-[2-[[1,3-bis[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 161203897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).