(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C17H21BrN2O5 — CID 126679722

IUPAC(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C17H21BrN2O5/c1-9(2)14(19-15(22)10-3-5-11(18)6-4-10)16(23)20-8-12(21)7-13(20)17(24)25/h3-6,9,12-14,21H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t12-,13+,14+/m1/s1
InChIKeySKBVZFOKRAMXMD-RDBSUJKOSA-N
MW413.27 g/mol
LogP1.25
Rot. Bonds5

About (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 126679722) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID126679722
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C17H21BrN2O5/c1-9(2)14(19-15(22)10-3-5-11(18)6-4-10)16(23)20-8-12(21)7-13(20)17(24)25/h3-6,9,12-14,21H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t12-,13+,14+/m1/s1
InChIKeySKBVZFOKRAMXMD-RDBSUJKOSA-N
XLogP1.25
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
(2R,4R)-1-[2-(4-bromophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000208
4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 159398624
CID 23435303
CID 23435303
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61415270
(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
N-[1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzamide
CID 42934338
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714057

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 126679722) is (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SKBVZFOKRAMXMD-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-9(2)14(19-15(22)10-3-5-11(18)6-4-10)16(23)20-8-12(21)7-13(20)17(24)25/h3-6,9,12-14,21H,7-8H2,1-2H3,(H,19,22)(H,24,25)/t12-,13+,14+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 413.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126679722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).