2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid

C76H84N2O15 — CID 157131786

About 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid

2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid (PubChem CID 157131786) has the molecular formula C76H84N2O15 and a molecular weight of 1265.51 g/mol. Its IUPAC name is 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid.

Molecular Properties

• Compound Name: 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid
• PubChem CID: 157131786
• Molecular Formula: C76H84N2O15
• Molecular Weight: 1265.51 g/mol
• Exact Mass: 1264.59
• IUPAC Name: 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid
• SMILES: CCCCNC(=O)C(C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(CC1C(=O)N(CCCC)C(=O)C1C(CC(C(=O)O)C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC)c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C76H84N2O15/c1-6-9-39-77-69(81)66(61(72(84)85)44-57(50-25-17-12-18-26-50)65-48(5)74(88)93-76(65)90)58(51-27-19-13-20-28-51)43-60-67(71(83)78(70(60)82)40-10-7-2)59(52-29-21-14-22-30-52)45-62(73(86)87)68(56(8-3)49-23-15-11-16-24-49)75(89)92-42-41-91-55-37-35-54(36-38-55)64(80)46-63(79)53-33-31-47(4)32-34-53/h11-38,48,56-62,65-68H,6-10,39-46H2,1-5H3,(H,77,81)(H,84,85)(H,86,87)
• InChIKey: VKEUCFGEVMAZDN-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 254.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.51
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid?

The IUPAC name of 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid (CID 157131786) is 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid.

What is the SMILES notation for 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid?

The canonical SMILES for 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid is CCCCNC(=O)C(C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(CC1C(=O)N(CCCC)C(=O)C1C(CC(C(=O)O)C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC)c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid?

The InChIKey is VKEUCFGEVMAZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84N2O15/c1-6-9-39-77-69(81)66(61(72(84)85)44-57(50-25-17-12-18-26-50)65-48(5)74(88)93-76(65)90)58(51-27-19-13-20-28-51)43-60-67(71(83)78(70(60)82)40-10-7-2)59(52-29-21-14-22-30-52)45-62(73(86)87)68(56(8-3)49-23-15-11-16-24-49)75(89)92-42-41-91-55-37-35-54(36-38-55)64(80)46-63(79)53-33-31-47(4)32-34-53/h11-38,48,56-62,65-68H,6-10,39-46H2,1-5H3,(H,77,81)(H,84,85)(H,86,87).

What are the key properties of 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid?

2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid has a molecular weight of 1265.51 g/mol, XLogP of 12.38, 35 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid is sourced from PubChem (CID 157131786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).