N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid

C31H33N3O7S — CID 173054148

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C=Cc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C30H29N3O4.CH4O3S/c31-29(36)28(35)26(19-22-7-2-1-3-8-22)32-30(37)25-10-5-4-9-24(25)17-16-21-12-14-23(15-13-21)20-33-18-6-11-27(33)34;1-5(2,3)4/h1-5,7-10,12-17,26H,6,11,18-20H2,(H2,31,36)(H,32,37);1H3,(H,2,3,4)
InChIKeyDUGUFYXYBWJHQT-UHFFFAOYSA-N
MW591.69 g/mol
LogP2.88
Rot. Bonds10

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid (PubChem CID 173054148) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid
PubChem CID173054148
Molecular FormulaC31H33N3O7S
Molecular Weight591.69 g/mol
Exact Mass591.20
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C=Cc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C30H29N3O4.CH4O3S/c31-29(36)28(35)26(19-22-7-2-1-3-8-22)32-30(37)25-10-5-4-9-24(25)17-16-21-12-14-23(15-13-21)20-33-18-6-11-27(33)34;1-5(2,3)4/h1-5,7-10,12-17,26H,6,11,18-20H2,(H2,31,36)(H,32,37);1H3,(H,2,3,4)
InChIKeyDUGUFYXYBWJHQT-UHFFFAOYSA-N
XLogP2.88
TPSA163.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid (CID 173054148) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid is CS(=O)(=O)O.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1C=Cc1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid?
The InChIKey is DUGUFYXYBWJHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4.CH4O3S/c31-29(36)28(35)26(19-22-7-2-1-3-8-22)32-30(37)25-10-5-4-9-24(25)17-16-21-12-14-23(15-13-21)20-33-18-6-11-27(33)34;1-5(2,3)4/h1-5,7-10,12-17,26H,6,11,18-20H2,(H2,31,36)(H,32,37);1H3,(H,2,3,4).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid has a molecular weight of 591.69 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid is sourced from PubChem (CID 173054148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).