(2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate

C74H124N2O29 — CID 161213793

About (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate (PubChem CID 161213793) has the molecular formula C74H124N2O29 and a molecular weight of 1505.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 161213793
• Molecular Formula: C74H124N2O29
• Molecular Weight: 1505.79 g/mol
• Exact Mass: 1504.83
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate
• SMILES: CC1C(OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)NC(=O)CCCCC(=O)ON2C(=O)CCC2=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C74H124N2O29/c1-49-65(90)68(93)58(43-77)102-71(49)99-37-18-15-27-52(80)21-7-4-10-24-55(83)34-40-96-46-74(75-61(86)30-13-14-31-64(89)105-76-62(87)32-33-63(76)88,47-97-41-35-56(84)25-11-5-8-22-53(81)28-16-19-38-100-72-50(2)66(91)69(94)59(44-78)103-72)48-98-42-36-57(85)26-12-6-9-23-54(82)29-17-20-39-101-73-51(3)67(92)70(95)60(45-79)104-73/h49-51,58-60,65-73,77-79,90-95H,4-48H2,1-3H3,(H,75,86)
• InChIKey: KUBBBVJHGVTLKF-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 460.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 61
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.79
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate (CID 161213793) is (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate is CC1C(OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)NC(=O)CCCCC(=O)ON2C(=O)CCC2=O)OC(CO)C(O)C1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate?

The InChIKey is KUBBBVJHGVTLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H124N2O29/c1-49-65(90)68(93)58(43-77)102-71(49)99-37-18-15-27-52(80)21-7-4-10-24-55(83)34-40-96-46-74(75-61(86)30-13-14-31-64(89)105-76-62(87)32-33-63(76)88,47-97-41-35-56(84)25-11-5-8-22-53(81)28-16-19-38-100-72-50(2)66(91)69(94)59(44-78)103-72)48-98-42-36-57(85)26-12-6-9-23-54(82)29-17-20-39-101-73-51(3)67(92)70(95)60(45-79)104-73/h49-51,58-60,65-73,77-79,90-95H,4-48H2,1-3H3,(H,75,86).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate has a molecular weight of 1505.79 g/mol, XLogP of 3.28, 61 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[1,3-bis[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 161213793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).