(4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid

C21H27N5O5 — CID 158031318

IUPAC(4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid
SMILESCC(=O)[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)c1nc([C@@H](N)CCC(=O)O)no1
InChIInChI=1S/C21H27N5O5/c1-13(27)17-8-5-11-26(17)21(30)23-16(12-14-6-3-2-4-7-14)20-24-19(25-31-20)15(22)9-10-18(28)29/h2-4,6-7,15-17H,5,8-12,22H2,1H3,(H,23,30)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyFHEZKYMJRMAFSY-ULQDDVLXSA-N
MW429.48 g/mol
LogP1.98
Rot. Bonds9

About (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid

(4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid (PubChem CID 158031318) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid.

Molecular Properties

Compound Name(4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid
PubChem CID158031318
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name(4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid
SMILESCC(=O)[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)c1nc([C@@H](N)CCC(=O)O)no1
InChIInChI=1S/C21H27N5O5/c1-13(27)17-8-5-11-26(17)21(30)23-16(12-14-6-3-2-4-7-14)20-24-19(25-31-20)15(22)9-10-18(28)29/h2-4,6-7,15-17H,5,8-12,22H2,1H3,(H,23,30)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyFHEZKYMJRMAFSY-ULQDDVLXSA-N
XLogP1.98
TPSA151.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid with MolForge

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Related Compounds

1-[[(1S)-1-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 139322036
(4S)-4-[(2-acetylpyrrolidine-1-carbonyl)amino]-4-[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]butanoic acid;(4S)-4-[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]-4-(2-oxopropylcarbamoylamino)butanoic acid
CID 167604346
(2S)-1-[[(1S)-1-[3-[(1S)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-5-yl]-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 155310317
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
4-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[4-carboxy-1-(1-carboxyethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18616075
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 171386948
3-cyclopentyl-N-[2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 42883827
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid?
The IUPAC name of (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid (CID 158031318) is (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid.
What is the SMILES notation for (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid?
The canonical SMILES for (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid is CC(=O)[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)c1nc([C@@H](N)CCC(=O)O)no1.
What is the InChIKey of (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid?
The InChIKey is FHEZKYMJRMAFSY-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-13(27)17-8-5-11-26(17)21(30)23-16(12-14-6-3-2-4-7-14)20-24-19(25-31-20)15(22)9-10-18(28)29/h2-4,6-7,15-17H,5,8-12,22H2,1H3,(H,23,30)(H,28,29)/t15-,16-,17-/m0/s1.
What are the key properties of (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid?
(4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid has a molecular weight of 429.48 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[(1S)-1-[[(2S)-2-acetylpyrrolidine-1-carbonyl]amino]-2-phenylethyl]-1,2,4-oxadiazol-3-yl]-4-aminobutanoic acid is sourced from PubChem (CID 158031318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).