(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C22H25N3O5S — CID 155566005

IUPAC(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIInChI=1S/C22H25N3O5S/c1-15-9-11-17(12-10-15)31(29,30)25-13-5-8-19(25)22(28)24-18(20(26)21(23)27)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H2,23,27)(H,24,28)/t18?,19-/m1/s1
InChIKeyRXJJNUZQTNCKFP-MUMRKEEXSA-N
MW443.53 g/mol
LogP0.93
Rot. Bonds8

About (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 155566005) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID155566005
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIInChI=1S/C22H25N3O5S/c1-15-9-11-17(12-10-15)31(29,30)25-13-5-8-19(25)22(28)24-18(20(26)21(23)27)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H2,23,27)(H,24,28)/t18?,19-/m1/s1
InChIKeyRXJJNUZQTNCKFP-MUMRKEEXSA-N
XLogP0.93
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 155566005) is (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1.
What is the InChIKey of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is RXJJNUZQTNCKFP-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15-9-11-17(12-10-15)31(29,30)25-13-5-8-19(25)22(28)24-18(20(26)21(23)27)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H2,23,27)(H,24,28)/t18?,19-/m1/s1.
What are the key properties of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 155566005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).