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

C87H134F5N11O30 — CID 160532258

About (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-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-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate (PubChem CID 160532258) has the molecular formula C87H134F5N11O30 and a molecular weight of 1909.07 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-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-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate
• PubChem CID: 160532258
• Molecular Formula: C87H134F5N11O30
• Molecular Weight: 1909.07 g/mol
• Exact Mass: 1907.92
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate
• SMILES: CCC1OC(OCCCCCC(=O)NCCCNC(=O)CN(CC(=O)NCCCNC(=O)CCCCCOC2OC(CC)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(CC)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(NC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C87H134F5N11O30/c1-13-59-77(124-52(7)107)81(127-55(10)110)74(100-49(4)104)85(130-59)121-44-24-16-19-32-62(113)94-38-28-41-97-66(117)47-103(48-67(118)98-42-29-39-95-63(114)33-20-17-25-45-122-86-75(101-50(5)105)82(128-56(11)111)78(125-53(8)108)60(14-2)131-86)58(31-22-23-37-93-65(116)35-27-36-68(119)133-80-72(91)70(89)69(88)71(90)73(80)92)84(120)99-43-30-40-96-64(115)34-21-18-26-46-123-87-76(102-51(6)106)83(129-57(12)112)79(126-54(9)109)61(15-3)132-87/h58-61,74-79,81-83,85-87H,13-48H2,1-12H3,(H,93,116)(H,94,113)(H,95,114)(H,96,115)(H,97,117)(H,98,118)(H,99,120)(H,100,104)(H,101,105)(H,102,106)
• InChIKey: ONQOZIFFTAMCKE-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 533.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 61
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.07
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	10
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-[[6-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-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-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate (CID 160532258) is (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-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-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-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-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate is CCC1OC(OCCCCCC(=O)NCCCNC(=O)CN(CC(=O)NCCCNC(=O)CCCCCOC2OC(CC)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(CC)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)C(NC(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-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate?

The InChIKey is ONQOZIFFTAMCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H134F5N11O30/c1-13-59-77(124-52(7)107)81(127-55(10)110)74(100-49(4)104)85(130-59)121-44-24-16-19-32-62(113)94-38-28-41-97-66(117)47-103(48-67(118)98-42-29-39-95-63(114)33-20-17-25-45-122-86-75(101-50(5)105)82(128-56(11)111)78(125-53(8)108)60(14-2)131-86)58(31-22-23-37-93-65(116)35-27-36-68(119)133-80-72(91)70(89)69(88)71(90)73(80)92)84(120)99-43-30-40-96-64(115)34-21-18-26-46-123-87-76(102-51(6)106)83(129-57(12)112)79(126-54(9)109)61(15-3)132-87/h58-61,74-79,81-83,85-87H,13-48H2,1-12H3,(H,93,116)(H,94,113)(H,95,114)(H,96,115)(H,97,117)(H,98,118)(H,99,120)(H,100,104)(H,101,105)(H,102,106).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[6-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-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-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate has a molecular weight of 1909.07 g/mol, XLogP of 3.52, 61 rotatable bonds, 10 hydrogen bond donors, and 31 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-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-5-[bis[2-[3-[6-(3-acetamido-4,5-diacetyloxy-6-ethyloxan-2-yl)oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-5-oxopentanoate is sourced from PubChem (CID 160532258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).