(2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate

C116H180Cl3N11O48 — CID 158491701

About (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate (PubChem CID 158491701) has the molecular formula C116H180Cl3N11O48 and a molecular weight of 2603.10 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 158491701
• Molecular Formula: C116H180Cl3N11O48
• Molecular Weight: 2603.10 g/mol
• Exact Mass: 2600.10
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(COCCC(=O)CCCCCCCCC(=O)ON1C(=O)CCC1=O)(COCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O.O=C(CCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)CCOCC(COCCC(=O)CCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)(COCCC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)NC(=O)CCCCCCCNC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C65H101Cl3N6O30.C51H79N5O18/c66-65(67,68)49-101-63(88)70-23-5-3-1-2-4-10-53(78)71-64(46-98-27-17-50(75)8-6-25-89-34-40-95-42-36-91-30-20-60(85)102-72-54(79)11-12-55(72)80,47-99-28-18-51(76)9-7-26-90-35-41-96-43-37-92-31-21-61(86)103-73-56(81)13-14-57(73)82)48-100-29-19-52(77)69-24-33-94-39-45-97-44-38-93-32-22-62(87)104-74-58(83)15-16-59(74)84;1-51(36-69-33-28-39(57)18-12-6-2-3-7-13-19-48(66)72-54-42(60)22-23-43(54)61,37-70-34-29-40(58)52-31-16-10-4-8-14-20-49(67)73-55-44(62)24-25-45(55)63)38-71-35-30-41(59)53-32-17-11-5-9-15-21-50(68)74-56-46(64)26-27-47(56)65/h1-49H2,(H,69,77)(H,70,88)(H,71,78);2-38H2,1H3,(H,52,58)(H,53,59)
• InChIKey: HITVFYUKYLDAKG-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 726.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 48
• Rotatable Bonds: 109
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2603.10
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate (CID 158491701) is (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate is CC(COCCC(=O)CCCCCCCCC(=O)ON1C(=O)CCC1=O)(COCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O)COCCC(=O)NCCCCCCCC(=O)ON1C(=O)CCC1=O.O=C(CCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)CCOCC(COCCC(=O)CCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)(COCCC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)NC(=O)CCCCCCCNC(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate?

The InChIKey is HITVFYUKYLDAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H101Cl3N6O30.C51H79N5O18/c66-65(67,68)49-101-63(88)70-23-5-3-1-2-4-10-53(78)71-64(46-98-27-17-50(75)8-6-25-89-34-40-95-42-36-91-30-20-60(85)102-72-54(79)11-12-55(72)80,47-99-28-18-51(76)9-7-26-90-35-41-96-43-37-92-31-21-61(86)103-73-56(81)13-14-57(73)82)48-100-29-19-52(77)69-24-33-94-39-45-97-44-38-93-32-22-62(87)104-74-58(83)15-16-59(74)84;1-51(36-69-33-28-39(57)18-12-6-2-3-7-13-19-48(66)72-54-42(60)22-23-43(54)61,37-70-34-29-40(58)52-31-16-10-4-8-14-20-49(67)73-55-44(62)24-25-45(55)63)38-71-35-30-41(59)53-32-17-11-5-9-15-21-50(68)74-56-46(64)26-27-47(56)65/h1-49H2,(H,69,77)(H,70,88)(H,71,78);2-38H2,1H3,(H,52,58)(H,53,59).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate has a molecular weight of 2603.10 g/mol, XLogP of 7.09, 109 rotatable bonds, 5 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 12-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]-10-oxododecanoate;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[6-[2-[[3-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-3-[6-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]-3-oxohexoxy]-2-[8-(2,2,2-trichloroethoxycarbonylamino)octanoylamino]propoxy]-4-oxohexoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158491701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).