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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid

C78H90N4O15 — CID 157255985

IUPAC2-[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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid
SMILESCCC(c1ccccc1)C(C(=O)OCCOc1ccc(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
InChIInChI=1S/C78H90N4O15/c1-8-58(51-23-13-9-14-24-51)70(77(93)96-44-43-95-57-37-35-56(36-38-57)66(84)48-65(83)55-33-31-49(2)32-34-55)64(75(90)91)47-61(54-29-19-12-20-30-54)69-62(72(86)82(73(69)87)42-22-41-81(6)7)45-60(53-27-17-11-18-28-53)68(71(85)79-39-21-40-80(4)5)63(74(88)89)46-59(52-25-15-10-16-26-52)67-50(3)76(92)97-78(67)94/h9-20,23-38,50,58-64,67-70H,8,21-22,39-48H2,1-7H3,(H,79,85)(H,88,89)(H,90,91)
InChIKeyAWWZIFDPBYCJNP-UHFFFAOYSA-N
MW1323.59 g/mol
LogP10.68
Rot. Bonds37

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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid

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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid (PubChem CID 157255985) has the molecular formula C78H90N4O15 and a molecular weight of 1323.59 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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid.

Molecular Properties

Compound Name2-[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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid
PubChem CID157255985
Molecular FormulaC78H90N4O15
Molecular Weight1323.59 g/mol
Exact Mass1322.64
IUPAC Name2-[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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid
SMILESCCC(c1ccccc1)C(C(=O)OCCOc1ccc(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
InChIInChI=1S/C78H90N4O15/c1-8-58(51-23-13-9-14-24-51)70(77(93)96-44-43-95-57-37-35-56(36-38-57)66(84)48-65(83)55-33-31-49(2)32-34-55)64(75(90)91)47-61(54-29-19-12-20-30-54)69-62(72(86)82(73(69)87)42-22-41-81(6)7)45-60(53-27-17-11-18-28-53)68(71(85)79-39-21-40-80(4)5)63(74(88)89)46-59(52-25-15-10-16-26-52)67-50(3)76(92)97-78(67)94/h9-20,23-38,50,58-64,67-70H,8,21-22,39-48H2,1-7H3,(H,79,85)(H,88,89)(H,90,91)
InChIKeyAWWZIFDPBYCJNP-UHFFFAOYSA-N
XLogP10.68
TPSA260.60 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.59
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

Analyze 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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid with MolForge

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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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid?
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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid (CID 157255985) 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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid.
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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid?
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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid is CCC(c1ccccc1)C(C(=O)OCCOc1ccc(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.
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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid?
The InChIKey is AWWZIFDPBYCJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H90N4O15/c1-8-58(51-23-13-9-14-24-51)70(77(93)96-44-43-95-57-37-35-56(36-38-57)66(84)48-65(83)55-33-31-49(2)32-34-55)64(75(90)91)47-61(54-29-19-12-20-30-54)69-62(72(86)82(73(69)87)42-22-41-81(6)7)45-60(53-27-17-11-18-28-53)68(71(85)79-39-21-40-80(4)5)63(74(88)89)46-59(52-25-15-10-16-26-52)67-50(3)76(92)97-78(67)94/h9-20,23-38,50,58-64,67-70H,8,21-22,39-48H2,1-7H3,(H,79,85)(H,88,89)(H,90,91).
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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid?
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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid has a molecular weight of 1323.59 g/mol, XLogP of 10.68, 37 rotatable bonds, 3 hydrogen bond donors, and 15 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-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid is sourced from PubChem (CID 157255985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).