1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate

C82H102N8O54 — CID 123831209

About 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate

1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate (PubChem CID 123831209) has the molecular formula C82H102N8O54 and a molecular weight of 2063.72 g/mol. Its IUPAC name is 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate
• PubChem CID: 123831209
• Molecular Formula: C82H102N8O54
• Molecular Weight: 2063.72 g/mol
• Exact Mass: 2062.55
• IUPAC Name: 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate
• SMILES: O=C(CC(=O)ON1C(=O)CCC1=O)OCCOCC(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(COCCCCOCC(OCCOCC(=O)ON1C(=O)CCC1=O)C(OCCOCC(=O)ON1C(=O)CCC1=O)C(COCCOCC(=O)On1c(O)ccc1O)OCCOCC(=O)On1c(O)ccc1O)OCCOC(=O)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C82H102N8O54/c91-53-3-4-54(92)83(53)137-73(111)37-69(107)131-29-25-122-44-52(130-32-34-133-71(109)39-75(113)139-85-57(95)7-8-58(85)96)82(136-36-35-134-72(110)40-76(114)140-86-59(97)9-10-60(86)98)50(129-31-33-132-70(108)38-74(112)138-84-55(93)5-6-56(84)94)42-120-20-2-1-19-119-41-49(127-27-23-124-46-78(116)142-88-63(101)13-14-64(88)102)81(135-30-26-126-48-80(118)144-90-67(105)17-18-68(90)106)51(128-28-24-125-47-79(117)143-89-65(103)15-16-66(89)104)43-121-21-22-123-45-77(115)141-87-61(99)11-12-62(87)100/h11-12,15-16,49-52,81-82,99-100,103-104H,1-10,13-14,17-48H2
• InChIKey: HTMQGVPVWFGMNI-UHFFFAOYSA-N
• XLogP: -6.68
• TPSA: 759.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 56
• Rotatable Bonds: 71
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2063.72
LogP ≤ 5	-6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate?

The IUPAC name of 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate (CID 123831209) is 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate.

What is the SMILES notation for 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate?

The canonical SMILES for 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate is O=C(CC(=O)ON1C(=O)CCC1=O)OCCOCC(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(COCCCCOCC(OCCOCC(=O)ON1C(=O)CCC1=O)C(OCCOCC(=O)ON1C(=O)CCC1=O)C(COCCOCC(=O)On1c(O)ccc1O)OCCOCC(=O)On1c(O)ccc1O)OCCOC(=O)CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate?

The InChIKey is HTMQGVPVWFGMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H102N8O54/c91-53-3-4-54(92)83(53)137-73(111)37-69(107)131-29-25-122-44-52(130-32-34-133-71(109)39-75(113)139-85-57(95)7-8-58(85)96)82(136-36-35-134-72(110)40-76(114)140-86-59(97)9-10-60(86)98)50(129-31-33-132-70(108)38-74(112)138-84-55(93)5-6-56(84)94)42-120-20-2-1-19-119-41-49(127-27-23-124-46-78(116)142-88-63(101)13-14-64(88)102)81(135-30-26-126-48-80(118)144-90-67(105)17-18-68(90)106)51(128-28-24-125-47-79(117)143-89-65(103)15-16-66(89)104)43-121-21-22-123-45-77(115)141-87-61(99)11-12-62(87)100/h11-12,15-16,49-52,81-82,99-100,103-104H,1-10,13-14,17-48H2.

What are the key properties of 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate?

1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate has a molecular weight of 2063.72 g/mol, XLogP of -6.68, 71 rotatable bonds, 4 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[5-[4-[4,5-bis[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]-2,3-bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate is sourced from PubChem (CID 123831209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).