2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione

C112H132N6O20 — CID 157379709

About 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione

2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione (PubChem CID 157379709) has the molecular formula C112H132N6O20 and a molecular weight of 1882.31 g/mol. Its IUPAC name is 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
• PubChem CID: 157379709
• Molecular Formula: C112H132N6O20
• Molecular Weight: 1882.31 g/mol
• Exact Mass: 1880.95
• IUPAC Name: 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione
• SMILES: CCC(c1ccccc1)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC(c1ccccc1)C1C(=O)N(CCCN(C)C)C(=O)C1CC(c1ccccc1)C(C(=O)NCCCN(C)C)C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.CN(C)CCCCN.Cc1ccc(C(=O)CC(=O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C76H86N4O14.C16H14O3.C14H16O3.C6H16N2/c1-8-56(49-23-13-9-14-24-49)68(76(92)93-55-37-35-54(36-38-55)64(82)46-63(81)53-33-31-47(2)32-34-53)62(73(88)89)45-59(52-29-19-12-20-30-52)67-60(70(84)80(71(67)85)42-22-41-79(6)7)43-58(51-27-17-11-18-28-51)66(69(83)77-39-21-40-78(4)5)61(72(86)87)44-57(50-25-15-10-16-26-50)65-48(3)74(90)94-75(65)91;1-11-2-4-12(5-3-11)15(18)10-16(19)13-6-8-14(17)9-7-13;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16;1-8(2)6-4-3-5-7/h9-20,23-38,48,56-62,65-68H,8,21-22,39-46H2,1-7H3,(H,77,83)(H,86,87)(H,88,89);2-9,17H,10H2,1H3;4-9,11-12H,3H2,1-2H3;3-7H2,1-2H3
• InChIKey: BKSSPXVJTDCVHL-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 378.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.31
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?

The IUPAC name of 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione (CID 157379709) is 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione.

What is the SMILES notation for 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?

The canonical SMILES for 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione is CCC(c1ccccc1)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC(c1ccccc1)C1C(=O)N(CCCN(C)C)C(=O)C1CC(c1ccccc1)C(C(=O)NCCCN(C)C)C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.CN(C)CCCCN.Cc1ccc(C(=O)CC(=O)c2ccc(O)cc2)cc1.

What is the InChIKey of 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?

The InChIKey is BKSSPXVJTDCVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H86N4O14.C16H14O3.C14H16O3.C6H16N2/c1-8-56(49-23-13-9-14-24-49)68(76(92)93-55-37-35-54(36-38-55)64(82)46-63(81)53-33-31-47(2)32-34-53)62(73(88)89)45-59(52-29-19-12-20-30-52)67-60(70(84)80(71(67)85)42-22-41-79(6)7)43-58(51-27-17-11-18-28-51)66(69(83)77-39-21-40-78(4)5)61(72(86)87)44-57(50-25-15-10-16-26-50)65-48(3)74(90)94-75(65)91;1-11-2-4-12(5-3-11)15(18)10-16(19)13-6-8-14(17)9-7-13;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16;1-8(2)6-4-3-5-7/h9-20,23-38,48,56-62,65-68H,8,21-22,39-46H2,1-7H3,(H,77,83)(H,86,87)(H,88,89);2-9,17H,10H2,1H3;4-9,11-12H,3H2,1-2H3;3-7H2,1-2H3.

What are the key properties of 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione?

2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione has a molecular weight of 1882.31 g/mol, XLogP of 16.62, 45 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-carboxy-3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;N',N'-dimethylbutane-1,4-diamine;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione is sourced from PubChem (CID 157379709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).