3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid

C39H52N2O8 — CID 58811072

IUPAC3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid
SMILESCCC(C)(C)C1C(=O)N(c2ccccc2)C(=O)C1CC(C)(C)C(C(=O)O)C(CC(C)(C)C(C(=O)O)C(C)C(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C39H52N2O8/c1-10-37(4,5)30-28(33(44)41(34(30)45)26-19-15-12-16-20-26)22-39(8,9)31(36(48)49)27(32(43)40-25-17-13-11-14-18-25)21-38(6,7)29(35(46)47)23(2)24(3)42/h11-20,23,27-31H,10,21-22H2,1-9H3,(H,40,43)(H,46,47)(H,48,49)
InChIKeyYCJSPMRROBJRLB-UHFFFAOYSA-N
MW676.85 g/mol
LogP6.94
Rot. Bonds16

About 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid

3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid (PubChem CID 58811072) has the molecular formula C39H52N2O8 and a molecular weight of 676.85 g/mol. Its IUPAC name is 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid.

Molecular Properties

Compound Name3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid
PubChem CID58811072
Molecular FormulaC39H52N2O8
Molecular Weight676.85 g/mol
Exact Mass676.37
IUPAC Name3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid
SMILESCCC(C)(C)C1C(=O)N(c2ccccc2)C(=O)C1CC(C)(C)C(C(=O)O)C(CC(C)(C)C(C(=O)O)C(C)C(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C39H52N2O8/c1-10-37(4,5)30-28(33(44)41(34(30)45)26-19-15-12-16-20-26)22-39(8,9)31(36(48)49)27(32(43)40-25-17-13-11-14-18-25)21-38(6,7)29(35(46)47)23(2)24(3)42/h11-20,23,27-31H,10,21-22H2,1-9H3,(H,40,43)(H,46,47)(H,48,49)
InChIKeyYCJSPMRROBJRLB-UHFFFAOYSA-N
XLogP6.94
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid with MolForge

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Related Compounds

3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
2,4-diacetyl-N,N'-diphenylpentanediamide
CID 5218868
2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid
CID 23456900
(2S,3R)-4-anilino-3-[(4-methoxyphenyl)methyl]-2-methyl-4-oxobutanoic acid
CID 768545
2-methyl-N-phenylpentanamide
CID 4627801
2-tert-butyl-N-phenylheptanamide
CID 67683128
(2R)-2-chloro-3-oxo-N-phenylbutanamide
CID 737830
4-chloro-2-methyl-3-oxo-N-phenylbutanamide
CID 21287643
(2S)-2-(2,2-dimethylpropylsulfonyl)-N-phenylpropanamide
CID 125141054
4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide
CID 121014852
(2R)-2-amino-N-phenylpropanamide
CID 10607114

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid?
The IUPAC name of 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid (CID 58811072) is 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid.
What is the SMILES notation for 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid?
The canonical SMILES for 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid is CCC(C)(C)C1C(=O)N(c2ccccc2)C(=O)C1CC(C)(C)C(C(=O)O)C(CC(C)(C)C(C(=O)O)C(C)C(C)=O)C(=O)Nc1ccccc1.
What is the InChIKey of 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid?
The InChIKey is YCJSPMRROBJRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N2O8/c1-10-37(4,5)30-28(33(44)41(34(30)45)26-19-15-12-16-20-26)22-39(8,9)31(36(48)49)27(32(43)40-25-17-13-11-14-18-25)21-38(6,7)29(35(46)47)23(2)24(3)42/h11-20,23,27-31H,10,21-22H2,1-9H3,(H,40,43)(H,46,47)(H,48,49).
What are the key properties of 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid?
3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid has a molecular weight of 676.85 g/mol, XLogP of 6.94, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[2-methyl-1-[4-(2-methylbutan-2-yl)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propan-2-yl]-2-(3-oxobutan-2-yl)-5-(phenylcarbamoyl)heptanedioic acid is sourced from PubChem (CID 58811072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).