(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

C25H27N3O7S — CID 18714233

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C25H27N3O7S/c1-17-9-11-19(12-10-17)36(33,34)27-15-5-8-21(27)24(31)26-20(16-18-6-3-2-4-7-18)25(32)35-28-22(29)13-14-23(28)30/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3,(H,26,31)/t20-,21-/m0/s1
InChIKeyPYJRUKBAJSOFGS-SFTDATJTSA-N
MW513.57 g/mol
LogP1.48
Rot. Bonds8

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 18714233) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID18714233
Molecular FormulaC25H27N3O7S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C25H27N3O7S/c1-17-9-11-19(12-10-17)36(33,34)27-15-5-8-21(27)24(31)26-20(16-18-6-3-2-4-7-18)25(32)35-28-22(29)13-14-23(28)30/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3,(H,26,31)/t20-,21-/m0/s1
InChIKeyPYJRUKBAJSOFGS-SFTDATJTSA-N
XLogP1.48
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 18714233) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is PYJRUKBAJSOFGS-SFTDATJTSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-17-9-11-19(12-10-17)36(33,34)27-15-5-8-21(27)24(31)26-20(16-18-6-3-2-4-7-18)25(32)35-28-22(29)13-14-23(28)30/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3,(H,26,31)/t20-,21-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 513.57 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18714233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).