7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid

C86H132N8O25 — CID 158308711

About 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid

7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid (PubChem CID 158308711) has the molecular formula C86H132N8O25 and a molecular weight of 1678.03 g/mol. Its IUPAC name is 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid.

Molecular Properties

• Compound Name: 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid
• PubChem CID: 158308711
• Molecular Formula: C86H132N8O25
• Molecular Weight: 1678.03 g/mol
• Exact Mass: 1676.93
• IUPAC Name: 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid
• SMILES: CCOC(=O)C(C(CCC(C(=O)O)C(C(=O)NCC(C)C)C(CCC1C(=O)N(CC(C)C)C(=O)C1CC(CCC1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1CC(CCC(C(=O)O)C(C(=O)NCCCNC(=O)c1ccc(N(C)C)cc1)C(CC)OC)OC)OC)OC)OC)C(CCC(CC1C(=O)OC(=O)C1C)OC)C(=O)O
• InChI: InChI=1S/C86H132N8O25/c1-18-67(115-15)70(75(97)89-41-20-40-87-73(95)52-22-26-54(27-23-52)91(8)9)61(81(103)104)34-31-58(114-14)45-65-59(77(99)93(79(65)101)43-21-42-88-74(96)53-24-28-55(29-25-53)92(10)11)33-30-57(113-13)46-66-60(78(100)94(80(66)102)48-50(5)6)36-38-68(116-16)71(76(98)90-47-49(3)4)62(82(105)106)37-39-69(117-17)72(86(111)118-19-2)63(83(107)108)35-32-56(112-12)44-64-51(7)84(109)119-85(64)110/h22-29,49-51,56-72H,18-21,30-48H2,1-17H3,(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,103,104)(H,105,106)(H,107,108)
• InChIKey: YWUQCZLVEDQAQW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 434.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.03
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid?

The IUPAC name of 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid (CID 158308711) is 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid.

What is the SMILES notation for 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid?

The canonical SMILES for 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid is CCOC(=O)C(C(CCC(C(=O)O)C(C(=O)NCC(C)C)C(CCC1C(=O)N(CC(C)C)C(=O)C1CC(CCC1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1CC(CCC(C(=O)O)C(C(=O)NCCCNC(=O)c1ccc(N(C)C)cc1)C(CC)OC)OC)OC)OC)OC)C(CCC(CC1C(=O)OC(=O)C1C)OC)C(=O)O.

What is the InChIKey of 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid?

The InChIKey is YWUQCZLVEDQAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H132N8O25/c1-18-67(115-15)70(75(97)89-41-20-40-87-73(95)52-22-26-54(27-23-52)91(8)9)61(81(103)104)34-31-58(114-14)45-65-59(77(99)93(79(65)101)43-21-42-88-74(96)53-24-28-55(29-25-53)92(10)11)33-30-57(113-13)46-66-60(78(100)94(80(66)102)48-50(5)6)36-38-68(116-16)71(76(98)90-47-49(3)4)62(82(105)106)37-39-69(117-17)72(86(111)118-19-2)63(83(107)108)35-32-56(112-12)44-64-51(7)84(109)119-85(64)110/h22-29,49-51,56-72H,18-21,30-48H2,1-17H3,(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,103,104)(H,105,106)(H,107,108).

What are the key properties of 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid?

7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid has a molecular weight of 1678.03 g/mol, XLogP of 6.93, 57 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid is sourced from PubChem (CID 158308711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).