(2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate

C97H146F5N11O40 — CID 174116516

About (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate

(2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate (PubChem CID 174116516) has the molecular formula C97H146F5N11O40 and a molecular weight of 2201.26 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate
• PubChem CID: 174116516
• Molecular Formula: C97H146F5N11O40
• Molecular Weight: 2201.26 g/mol
• Exact Mass: 2199.96
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate
• SMILES: CC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(CNC(=O)CCCC(=O)NCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O
• InChI: InChI=1S/C97H146F5N11O40/c1-55(114)111-84-91(147-64(10)123)87(144-61(7)120)67(48-141-58(4)117)150-94(84)138-42-19-15-26-70(126)104-36-23-39-107-75(131)32-45-135-52-97(51-110-74(130)30-22-29-73(129)103-35-18-13-14-31-78(134)153-90-82(101)80(99)79(98)81(100)83(90)102,53-136-46-33-76(132)108-40-24-37-105-71(127)27-16-20-43-139-95-85(112-56(2)115)92(148-65(11)124)88(145-62(8)121)68(151-95)49-142-59(5)118)54-137-47-34-77(133)109-41-25-38-106-72(128)28-17-21-44-140-96-86(113-57(3)116)93(149-66(12)125)89(146-63(9)122)69(152-96)50-143-60(6)119/h67-69,84-89,91-96H,13-54H2,1-12H3,(H,103,129)(H,104,126)(H,105,127)(H,106,128)(H,107,131)(H,108,132)(H,109,133)(H,110,130)(H,111,114)(H,112,115)(H,113,116)/t67?,68?,69?,84?,85?,86?,87-,88-,89-,91?,92?,93?,94+,95+,96+,97?/m0/s1
• InChIKey: HDTPEYPVPRDGJA-AYXYUGNDSA-N
• XLogP: 0.85
• TPSA: 666.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 73
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.26
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

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) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate (CID 174116516) is (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate is CC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(CNC(=O)CCCC(=O)NCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1NC(C)=O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate?

The InChIKey is HDTPEYPVPRDGJA-AYXYUGNDSA-N. The full InChI is InChI=1S/C97H146F5N11O40/c1-55(114)111-84-91(147-64(10)123)87(144-61(7)120)67(48-141-58(4)117)150-94(84)138-42-19-15-26-70(126)104-36-23-39-107-75(131)32-45-135-52-97(51-110-74(130)30-22-29-73(129)103-35-18-13-14-31-78(134)153-90-82(101)80(99)79(98)81(100)83(90)102,53-136-46-33-76(132)108-40-24-37-105-71(127)27-16-20-43-139-95-85(112-56(2)115)92(148-65(11)124)88(145-62(8)121)68(151-95)49-142-59(5)118)54-137-47-34-77(133)109-41-25-38-106-72(128)28-17-21-44-140-96-86(113-57(3)116)93(149-66(12)125)89(146-63(9)122)69(152-96)50-143-60(6)119/h67-69,84-89,91-96H,13-54H2,1-12H3,(H,103,129)(H,104,126)(H,105,127)(H,106,128)(H,107,131)(H,108,132)(H,109,133)(H,110,130)(H,111,114)(H,112,115)(H,113,116)/t67?,68?,69?,84?,85?,86?,87-,88-,89-,91?,92?,93?,94+,95+,96+,97?/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate?

(2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate has a molecular weight of 2201.26 g/mol, XLogP of 0.85, 73 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 6-[[5-[[3-[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2,2-bis[[3-[3-[5-[(2R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propyl]amino]-5-oxopentanoyl]amino]hexanoate is sourced from PubChem (CID 174116516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).