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

C76H86N4O14 — CID 157379710

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-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid
SMILESCCC(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
InChIInChI=1S/C76H86N4O14/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/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)
InChIKeyZIRWVENPLBZXLL-UHFFFAOYSA-N
MW1279.54 g/mol
LogP10.66
Rot. Bonds34

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

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 (PubChem CID 157379710) has the molecular formula C76H86N4O14 and a molecular weight of 1279.54 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.

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-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid
PubChem CID157379710
Molecular FormulaC76H86N4O14
Molecular Weight1279.54 g/mol
Exact Mass1278.61
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-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid
SMILESCCC(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
InChIInChI=1S/C76H86N4O14/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/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)
InChIKeyZIRWVENPLBZXLL-UHFFFAOYSA-N
XLogP10.66
TPSA251.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.54
LogP ≤ 510.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

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-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-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-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-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-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid (CID 157379710) 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.
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?
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 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.
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?
The InChIKey is ZIRWVENPLBZXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H86N4O14/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/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).
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?
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 has a molecular weight of 1279.54 g/mol, XLogP of 10.66, 34 rotatable bonds, 3 hydrogen bond donors, and 14 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 is sourced from PubChem (CID 157379710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).