(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C21H22N4O4 — CID 66644662

IUPAC(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccncc1
InChIInChI=1S/C21H22N4O4/c22-20(28)19(27)16(12-14-4-2-1-3-5-14)24-21(29)17-6-7-18(26)25(17)13-15-8-10-23-11-9-15/h1-5,8-11,16-17H,6-7,12-13H2,(H2,22,28)(H,24,29)/t16?,17-/m1/s1
InChIKeyOCNNKDWLSOEVBC-ZYMOGRSISA-N
MW394.43 g/mol
LogP0.35
Rot. Bonds8

About (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 66644662) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID66644662
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccncc1
InChIInChI=1S/C21H22N4O4/c22-20(28)19(27)16(12-14-4-2-1-3-5-14)24-21(29)17-6-7-18(26)25(17)13-15-8-10-23-11-9-15/h1-5,8-11,16-17H,6-7,12-13H2,(H2,22,28)(H,24,29)/t16?,17-/m1/s1
InChIKeyOCNNKDWLSOEVBC-ZYMOGRSISA-N
XLogP0.35
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.35
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)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 66644662) is (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccncc1.
What is the InChIKey of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is OCNNKDWLSOEVBC-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H22N4O4/c22-20(28)19(27)16(12-14-4-2-1-3-5-14)24-21(29)17-6-7-18(26)25(17)13-15-8-10-23-11-9-15/h1-5,8-11,16-17H,6-7,12-13H2,(H2,22,28)(H,24,29)/t16?,17-/m1/s1.
What are the key properties of (2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 0.35, 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)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 66644662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).