2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide

C20H26BrN3O5 — CID 141234271

IUPAC2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide
SMILESBr.CC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H25N3O5.BrH/c1-12(2)16(22-15(24)11-21)20(28)23-10-6-9-14(23)18(26)19(27)17(25)13-7-4-3-5-8-13;/h3-5,7-8,12,14,16H,6,9-11,21H2,1-2H3,(H,22,24);1H/t14-,16-;/m0./s1
InChIKeyZITPNFGMKISELO-DMLYUBSXSA-N
MW468.35 g/mol
LogP0.68
Rot. Bonds8

About 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide

2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide (PubChem CID 141234271) has the molecular formula C20H26BrN3O5 and a molecular weight of 468.35 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide
PubChem CID141234271
Molecular FormulaC20H26BrN3O5
Molecular Weight468.35 g/mol
Exact Mass467.11
IUPAC Name2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide
SMILESBr.CC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H25N3O5.BrH/c1-12(2)16(22-15(24)11-21)20(28)23-10-6-9-14(23)18(26)19(27)17(25)13-7-4-3-5-8-13;/h3-5,7-8,12,14,16H,6,9-11,21H2,1-2H3,(H,22,24);1H/t14-,16-;/m0./s1
InChIKeyZITPNFGMKISELO-DMLYUBSXSA-N
XLogP0.68
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]-N-[(3Z,5Z)-1-phenylocta-3,5-dienyl]pyrrolidine-2-carboxamide
CID 143082763
2-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18492515
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18492564
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
CID 175780642
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18492426
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 10141260
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18491368
N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide
CID 134423545
1-[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 23320429

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide?
The IUPAC name of 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide (CID 141234271) is 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide.
What is the SMILES notation for 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide?
The canonical SMILES for 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide is Br.CC(C)[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)C(=O)C(=O)c1ccccc1.
What is the InChIKey of 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide?
The InChIKey is ZITPNFGMKISELO-DMLYUBSXSA-N. The full InChI is InChI=1S/C20H25N3O5.BrH/c1-12(2)16(22-15(24)11-21)20(28)23-10-6-9-14(23)18(26)19(27)17(25)13-7-4-3-5-8-13;/h3-5,7-8,12,14,16H,6,9-11,21H2,1-2H3,(H,22,24);1H/t14-,16-;/m0./s1.
What are the key properties of 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide?
2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide has a molecular weight of 468.35 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide is sourced from PubChem (CID 141234271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).