2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid

C68H96N2O18 — CID 159176086

IUPAC2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid
SMILESCCOC(=O)C(C(CC(C)(C)C1C(=O)N(CC(C)C)C(=O)C1CC(C)(C)C(C(=O)NCC(C)C)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O)C(C)(C)CC(C(=O)O)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC
InChIInChI=1S/C68H96N2O18/c1-19-64(9,10)53(63(85)87-42-27-25-41(26-28-42)48(72)29-47(71)40-23-21-38(7)22-24-40)46(59(80)81)33-68(17,18)52(61(83)86-20-2)45(58(78)79)32-67(15,16)51-43(55(74)70(56(51)75)35-37(5)6)30-66(13,14)50(54(73)69-34-36(3)4)44(57(76)77)31-65(11,12)49-39(8)60(82)88-62(49)84/h21-28,36-37,39,43-46,49-53H,19-20,29-35H2,1-18H3,(H,69,73)(H,76,77)(H,78,79)(H,80,81)
InChIKeyYEMRBWSCCNJJBK-UHFFFAOYSA-N
MW1229.51 g/mol
LogP10.34
Rot. Bonds33

About 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid

2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid (PubChem CID 159176086) has the molecular formula C68H96N2O18 and a molecular weight of 1229.51 g/mol. Its IUPAC name is 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid.

Molecular Properties

Compound Name2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid
PubChem CID159176086
Molecular FormulaC68H96N2O18
Molecular Weight1229.51 g/mol
Exact Mass1228.67
IUPAC Name2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid
SMILESCCOC(=O)C(C(CC(C)(C)C1C(=O)N(CC(C)C)C(=O)C1CC(C)(C)C(C(=O)NCC(C)C)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O)C(C)(C)CC(C(=O)O)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC
InChIInChI=1S/C68H96N2O18/c1-19-64(9,10)53(63(85)87-42-27-25-41(26-28-42)48(72)29-47(71)40-23-21-38(7)22-24-40)46(59(80)81)33-68(17,18)52(61(83)86-20-2)45(58(78)79)32-67(15,16)51-43(55(74)70(56(51)75)35-37(5)6)30-66(13,14)50(54(73)69-34-36(3)4)44(57(76)77)31-65(11,12)49-39(8)60(82)88-62(49)84/h21-28,36-37,39,43-46,49-53H,19-20,29-35H2,1-18H3,(H,69,73)(H,76,77)(H,78,79)(H,80,81)
InChIKeyYEMRBWSCCNJJBK-UHFFFAOYSA-N
XLogP10.34
TPSA308.49 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.51
LogP ≤ 510.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid with MolForge

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Related Compounds

9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid
CID 158616855
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
sodium;N-(3-aminopropyl)-4-hydroxy-2-methoxy-5-(4-methylbenzoyl)benzenesulfonamide;butan-1-amine;2-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-hydroxy-2-methoxy-5-(4-methylbenzoyl)phenyl]sulfonylamino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-carboxy-5-ethoxycarbonyl-4,4,8-trimethyl-8-(4-methyl-2,5-dioxooxolan-3-yl)nonanoate;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
CID 160559318
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CID 53282928
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CID 134919808
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
4-(2-aminoethyl)benzene-1,2-diol;5-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]-2-(1-ethoxy-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
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CID 133233451
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CID 119598988

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid?
The IUPAC name of 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid (CID 159176086) is 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid.
What is the SMILES notation for 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid?
The canonical SMILES for 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid is CCOC(=O)C(C(CC(C)(C)C1C(=O)N(CC(C)C)C(=O)C1CC(C)(C)C(C(=O)NCC(C)C)C(CC(C)(C)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O)C(C)(C)CC(C(=O)O)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C)(C)CC.
What is the InChIKey of 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid?
The InChIKey is YEMRBWSCCNJJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H96N2O18/c1-19-64(9,10)53(63(85)87-42-27-25-41(26-28-42)48(72)29-47(71)40-23-21-38(7)22-24-40)46(59(80)81)33-68(17,18)52(61(83)86-20-2)45(58(78)79)32-67(15,16)51-43(55(74)70(56(51)75)35-37(5)6)30-66(13,14)50(54(73)69-34-36(3)4)44(57(76)77)31-65(11,12)49-39(8)60(82)88-62(49)84/h21-28,36-37,39,43-46,49-53H,19-20,29-35H2,1-18H3,(H,69,73)(H,76,77)(H,78,79)(H,80,81).
What are the key properties of 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid?
2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid has a molecular weight of 1229.51 g/mol, XLogP of 10.34, 33 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-carboxy-2,2,6-trimethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)heptyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropyl]-6-[3,3-dimethyl-1-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]-1-oxopentan-2-yl]-3-ethoxycarbonyl-4,4-dimethylheptanedioic acid is sourced from PubChem (CID 159176086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).