(2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide

C22H26N6O4 — CID 155523149

IUPAC(2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1cc(CN2C(=O)CC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC2CN2)cn1
InChIInChI=1S/C22H26N6O4/c1-27-12-15(10-24-27)13-28-17(7-8-19(28)29)21(31)25-16(9-14-5-3-2-4-6-14)20(30)22(32)26-18-11-23-18/h2-6,10,12,16-18,23H,7-9,11,13H2,1H3,(H,25,31)(H,26,32)/t16?,17-,18?/m1/s1
InChIKeyJAPYDSKNOOQSMY-LXPRWKDFSA-N
MW438.49 g/mol
LogP-0.75
Rot. Bonds9

About (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 155523149) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID155523149
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name(2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCn1cc(CN2C(=O)CC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC2CN2)cn1
InChIInChI=1S/C22H26N6O4/c1-27-12-15(10-24-27)13-28-17(7-8-19(28)29)21(31)25-16(9-14-5-3-2-4-6-14)20(30)22(32)26-18-11-23-18/h2-6,10,12,16-18,23H,7-9,11,13H2,1H3,(H,25,31)(H,26,32)/t16?,17-,18?/m1/s1
InChIKeyJAPYDSKNOOQSMY-LXPRWKDFSA-N
XLogP-0.75
TPSA135.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 155523149) is (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide is Cn1cc(CN2C(=O)CC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC2CN2)cn1.
What is the InChIKey of (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is JAPYDSKNOOQSMY-LXPRWKDFSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-27-12-15(10-24-27)13-28-17(7-8-19(28)29)21(31)25-16(9-14-5-3-2-4-6-14)20(30)22(32)26-18-11-23-18/h2-6,10,12,16-18,23H,7-9,11,13H2,1H3,(H,25,31)(H,26,32)/t16?,17-,18?/m1/s1.
What are the key properties of (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
(2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 438.49 g/mol, XLogP of -0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(aziridin-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 155523149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).