(2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C24H27N3O4 — CID 67094752

IUPAC(2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-2-25-24(31)22(29)19(15-17-9-5-3-6-10-17)26-23(30)20-13-14-21(28)27(20)16-18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H,25,31)(H,26,30)/t19?,20-/m1/s1
InChIKeyATHQZOFAXUBFPV-GFOWMXPYSA-N
MW421.50 g/mol
LogP1.61
Rot. Bonds9

About (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67094752) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67094752
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H27N3O4/c1-2-25-24(31)22(29)19(15-17-9-5-3-6-10-17)26-23(30)20-13-14-21(28)27(20)16-18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H,25,31)(H,26,30)/t19?,20-/m1/s1
InChIKeyATHQZOFAXUBFPV-GFOWMXPYSA-N
XLogP1.61
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3519775
Andrimid
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cyclo[Asu(NHOH)(NHOH)-Phe-Phe-D-Pro]
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CID 10322542
2-methylpropyl N-[(1S)-2-[(2S)-2-({1-[({[(S)-carbamoyl(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 6483687

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 67094752) is (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ATHQZOFAXUBFPV-GFOWMXPYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-25-24(31)22(29)19(15-17-9-5-3-6-10-17)26-23(30)20-13-14-21(28)27(20)16-18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3,(H,25,31)(H,26,30)/t19?,20-/m1/s1.
What are the key properties of (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67094752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).