5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione

C109H176N14O31 — CID 162225809

About 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione

5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione (PubChem CID 162225809) has the molecular formula C109H176N14O31 and a molecular weight of 2178.67 g/mol. Its IUPAC name is 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione.

Molecular Properties

• Compound Name: 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione
• PubChem CID: 162225809
• Molecular Formula: C109H176N14O31
• Molecular Weight: 2178.67 g/mol
• Exact Mass: 2177.26
• IUPAC Name: 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione
• SMILES: CCC(OC)C1C(=O)OC(=O)C1C.CCO.CCOC(=O)C(C(CC(C(=O)O)C(C(=O)NCCCN(C)C)C(CC1C(=O)N(CCCN(C)C)C(=O)C1C(CC1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1C(CC(C(=O)O)C(C(=O)NCCCNC(=O)c1ccc(N(C)C)cc1)C(CC)OC)OC)OC)OC)OC)C(CC(OC)C1C(=O)OC(=O)C1C)C(=O)O.CN(C)CCCN.CN(C)c1ccc(C(=O)CCCCN)cc1
• InChI: InChI=1S/C80H122N10O25.C13H20N2O.C9H14O4.C5H14N2.C2H6O/c1-18-55(108-12)62(69(93)83-33-20-32-81-67(91)46-24-28-48(29-25-46)87(8)9)52(75(99)100)42-59(112-16)65-51(71(95)89(73(65)97)38-22-35-82-68(92)47-26-30-49(31-27-47)88(10)11)41-58(111-15)64-50(72(96)90(74(64)98)39-23-37-86(6)7)40-57(110-14)63(70(94)84-34-21-36-85(4)5)53(76(101)102)43-60(113-17)66(79(106)114-19-2)54(77(103)104)44-56(109-13)61-45(3)78(105)115-80(61)107;1-15(2)12-8-6-11(7-9-12)13(16)5-3-4-10-14;1-4-6(12-3)7-5(2)8(10)13-9(7)11;1-7(2)5-3-4-6;1-2-3/h24-31,45,50-66H,18-23,32-44H2,1-17H3,(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,99,100)(H,101,102)(H,103,104);6-9H,3-5,10,14H2,1-2H3;5-7H,4H2,1-3H3;3-6H2,1-2H3;3H,2H2,1H3
• InChIKey: ZUTAGNNFTWQCRM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 589.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 65
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2178.67
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

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 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione?

The IUPAC name of 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione (CID 162225809) is 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione.

What is the SMILES notation for 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione?

The canonical SMILES for 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione is CCC(OC)C1C(=O)OC(=O)C1C.CCO.CCOC(=O)C(C(CC(C(=O)O)C(C(=O)NCCCN(C)C)C(CC1C(=O)N(CCCN(C)C)C(=O)C1C(CC1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1C(CC(C(=O)O)C(C(=O)NCCCNC(=O)c1ccc(N(C)C)cc1)C(CC)OC)OC)OC)OC)OC)C(CC(OC)C1C(=O)OC(=O)C1C)C(=O)O.CN(C)CCCN.CN(C)c1ccc(C(=O)CCCCN)cc1.

What is the InChIKey of 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione?

The InChIKey is ZUTAGNNFTWQCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H122N10O25.C13H20N2O.C9H14O4.C5H14N2.C2H6O/c1-18-55(108-12)62(69(93)83-33-20-32-81-67(91)46-24-28-48(29-25-46)87(8)9)52(75(99)100)42-59(112-16)65-51(71(95)89(73(65)97)38-22-35-82-68(92)47-26-30-49(31-27-47)88(10)11)41-58(111-15)64-50(72(96)90(74(64)98)39-23-37-86(6)7)40-57(110-14)63(70(94)84-34-21-36-85(4)5)53(76(101)102)43-60(113-17)66(79(106)114-19-2)54(77(103)104)44-56(109-13)61-45(3)78(105)115-80(61)107;1-15(2)12-8-6-11(7-9-12)13(16)5-3-4-10-14;1-4-6(12-3)7-5(2)8(10)13-9(7)11;1-7(2)5-3-4-6;1-2-3/h24-31,45,50-66H,18-23,32-44H2,1-17H3,(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,99,100)(H,101,102)(H,103,104);6-9H,3-5,10,14H2,1-2H3;5-7H,4H2,1-3H3;3-6H2,1-2H3;3H,2H2,1H3.

What are the key properties of 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione?

5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione has a molecular weight of 2178.67 g/mol, XLogP of 5.10, 65 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione is sourced from PubChem (CID 162225809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).