5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione

C113H181N11O24 — CID 162087992

About 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione

5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione (PubChem CID 162087992) has the molecular formula C113H181N11O24 and a molecular weight of 2077.74 g/mol. Its IUPAC name is 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione.

Molecular Properties

• Compound Name: 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
• PubChem CID: 162087992
• Molecular Formula: C113H181N11O24
• Molecular Weight: 2077.74 g/mol
• Exact Mass: 2076.33
• IUPAC Name: 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
• SMILES: CCC(C)(C)C1C(=O)OC(=O)C1C.CCCCN.CCCCNC(=O)C(C(CC(C)(C)C(C(=O)OCC)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O)C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1C(C)(C)CC(C(=O)O)C(C(=O)NCCCNC(=O)c1ccc(N(C)C)cc1)C(C)(C)CC.CCO.CN(C)c1ccc(C(=O)CCCCN)cc1
• InChI: InChI=1S/C84H128N8O19.C13H20N2O.C10H16O3.C4H11N.C2H6O/c1-22-26-38-87-68(96)61(57(74(103)104)47-84(16,17)64(77(108)110-25-4)58(75(105)106)48-80(8,9)59-49(5)76(107)111-78(59)109)81(10,11)44-54-62(71(99)91(69(54)97)42-27-23-2)82(12,13)45-55-63(72(100)92(70(55)98)43-29-41-86-66(94)51-32-36-53(37-33-51)90(20)21)83(14,15)46-56(73(101)102)60(79(6,7)24-3)67(95)88-40-28-39-85-65(93)50-30-34-52(35-31-50)89(18)19;1-15(2)12-8-6-11(7-9-12)13(16)5-3-4-10-14;1-5-10(3,4)7-6(2)8(11)13-9(7)12;1-2-3-4-5;1-2-3/h30-37,49,54-64H,22-29,38-48H2,1-21H3,(H,85,93)(H,86,94)(H,87,96)(H,88,95)(H,101,102)(H,103,104)(H,105,106);6-9H,3-5,10,14H2,1-2H3;6-7H,5H2,1-4H3;2-5H2,1H3;3H,2H2,1H3
• InChIKey: ZDFLYVFSKZOMDR-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 515.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.74
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?

The IUPAC name of 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione (CID 162087992) is 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione.

What is the SMILES notation for 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?

The canonical SMILES for 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione is CCC(C)(C)C1C(=O)OC(=O)C1C.CCCCN.CCCCNC(=O)C(C(CC(C)(C)C(C(=O)OCC)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O)C(C)(C)CC1C(=O)N(CCCC)C(=O)C1C(C)(C)CC1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1C(C)(C)CC(C(=O)O)C(C(=O)NCCCNC(=O)c1ccc(N(C)C)cc1)C(C)(C)CC.CCO.CN(C)c1ccc(C(=O)CCCCN)cc1.

What is the InChIKey of 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?

The InChIKey is ZDFLYVFSKZOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H128N8O19.C13H20N2O.C10H16O3.C4H11N.C2H6O/c1-22-26-38-87-68(96)61(57(74(103)104)47-84(16,17)64(77(108)110-25-4)58(75(105)106)48-80(8,9)59-49(5)76(107)111-78(59)109)81(10,11)44-54-62(71(99)91(69(54)97)42-27-23-2)82(12,13)45-55-63(72(100)92(70(55)98)43-29-41-86-66(94)51-32-36-53(37-33-51)90(20)21)83(14,15)46-56(73(101)102)60(79(6,7)24-3)67(95)88-40-28-39-85-65(93)50-30-34-52(35-31-50)89(18)19;1-15(2)12-8-6-11(7-9-12)13(16)5-3-4-10-14;1-5-10(3,4)7-6(2)8(11)13-9(7)12;1-2-3-4-5;1-2-3/h30-37,49,54-64H,22-29,38-48H2,1-21H3,(H,85,93)(H,86,94)(H,87,96)(H,88,95)(H,101,102)(H,103,104)(H,105,106);6-9H,3-5,10,14H2,1-2H3;6-7H,5H2,1-4H3;2-5H2,1H3;3H,2H2,1H3.

What are the key properties of 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione?

5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione has a molecular weight of 2077.74 g/mol, XLogP of 14.73, 55 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 162087992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).