(2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate

C90H134F5N11O36 — CID 134259999

About (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate (PubChem CID 134259999) has the molecular formula C90H134F5N11O36 and a molecular weight of 2041.09 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate
• PubChem CID: 134259999
• Molecular Formula: C90H134F5N11O36
• Molecular Weight: 2041.09 g/mol
• Exact Mass: 2039.89
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate
• SMILES: CC(=O)NC1C(OCCCCCC(=O)NCCCNC(=O)CN(C(C=O)NCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(CCCCNC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)NCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C90H134F5N11O36/c1-49(108)103-77-84(136-58(10)117)80(133-55(7)114)62(46-130-52(4)111)139-88(77)127-41-21-13-16-29-66(120)98-36-25-35-96-65(45-107)106(44-70(124)101-39-26-37-99-67(121)30-17-14-22-42-128-89-78(104-50(2)109)85(137-59(11)118)81(134-56(8)115)63(140-89)47-131-53(5)112)61(28-19-20-34-97-69(123)32-24-33-71(125)142-83-75(94)73(92)72(91)74(93)76(83)95)87(126)102-40-27-38-100-68(122)31-18-15-23-43-129-90-79(105-51(3)110)86(138-60(12)119)82(135-57(9)116)64(141-90)48-132-54(6)113/h45,61-65,77-82,84-86,88-90,96H,13-44,46-48H2,1-12H3,(H,97,123)(H,98,120)(H,99,121)(H,100,122)(H,101,124)(H,102,126)(H,103,108)(H,104,109)(H,105,110)
• InChIKey: ZWHOBNKUOSJOHE-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 612.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 65
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.09
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate (CID 134259999) is (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate is CC(=O)NC1C(OCCCCCC(=O)NCCCNC(=O)CN(C(C=O)NCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(CCCCNC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)NCCCNC(=O)CCCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate?

The InChIKey is ZWHOBNKUOSJOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H134F5N11O36/c1-49(108)103-77-84(136-58(10)117)80(133-55(7)114)62(46-130-52(4)111)139-88(77)127-41-21-13-16-29-66(120)98-36-25-35-96-65(45-107)106(44-70(124)101-39-26-37-99-67(121)30-17-14-22-42-128-89-78(104-50(2)109)85(137-59(11)118)81(134-56(8)115)63(140-89)47-131-53(5)112)61(28-19-20-34-97-69(123)32-24-33-71(125)142-83-75(94)73(92)72(91)74(93)76(83)95)87(126)102-40-27-38-100-68(122)31-18-15-23-43-129-90-79(105-51(3)110)86(138-60(12)119)82(135-57(9)116)64(141-90)48-132-54(6)113/h45,61-65,77-82,84-86,88-90,96H,13-44,46-48H2,1-12H3,(H,97,123)(H,98,120)(H,99,121)(H,100,122)(H,101,124)(H,102,126)(H,103,108)(H,104,109)(H,105,110).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate?

(2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate has a molecular weight of 2041.09 g/mol, XLogP of 0.98, 65 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-5-[[1-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]-[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate is sourced from PubChem (CID 134259999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).