(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide

C28H28N4O4 — CID 67094848

IUPAC(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C28H28N4O4/c33-25-15-14-24(32(25)19-21-11-5-2-6-12-21)27(35)31-23(17-20-9-3-1-4-10-20)26(34)28(36)30-18-22-13-7-8-16-29-22/h1-13,16,23-24H,14-15,17-19H2,(H,30,36)(H,31,35)/t23?,24-/m1/s1
InChIKeyVBRYNLHJJUQPDB-XMMISQBUSA-N
MW484.56 g/mol
LogP2.19
Rot. Bonds10

About (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67094848) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67094848
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C28H28N4O4/c33-25-15-14-24(32(25)19-21-11-5-2-6-12-21)27(35)31-23(17-20-9-3-1-4-10-20)26(34)28(36)30-18-22-13-7-8-16-29-22/h1-13,16,23-24H,14-15,17-19H2,(H,30,36)(H,31,35)/t23?,24-/m1/s1
InChIKeyVBRYNLHJJUQPDB-XMMISQBUSA-N
XLogP2.19
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095100
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
(2S)-N-[3,4-dioxo-1-phenyl-4-(3-pyridin-2-ylpropylamino)butan-2-yl]-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 66644578
(2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095395
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 53257551
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-thiophen-3-ylpyrrolidine-2-carboxamide
CID 154704610
N-[(2R)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-benzyl-6-oxopiperidine-2-carboxamide
CID 66644739
(3R)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 177371631
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 66645053
4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 102022444
5-oxo-N-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 56730999

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 67094848) is (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide is O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VBRYNLHJJUQPDB-XMMISQBUSA-N. The full InChI is InChI=1S/C28H28N4O4/c33-25-15-14-24(32(25)19-21-11-5-2-6-12-21)27(35)31-23(17-20-9-3-1-4-10-20)26(34)28(36)30-18-22-13-7-8-16-29-22/h1-13,16,23-24H,14-15,17-19H2,(H,30,36)(H,31,35)/t23?,24-/m1/s1.
What are the key properties of (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67094848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).