1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C15H25N5O6S — CID 18233468

IUPAC1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C15H25N5O6S/c1-7(16)12(22)18-8(5-11(17)21)13(23)19-9(6-27)14(24)20-4-2-3-10(20)15(25)26/h7-10,27H,2-6,16H2,1H3,(H2,17,21)(H,18,22)(H,19,23)(H,25,26)
InChIKeyFFVGDXULTITGEQ-UHFFFAOYSA-N
MW403.46 g/mol
LogP-2.82
Rot. Bonds9

About 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18233468) has the molecular formula C15H25N5O6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18233468
Molecular FormulaC15H25N5O6S
Molecular Weight403.46 g/mol
Exact Mass403.15
IUPAC Name1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C15H25N5O6S/c1-7(16)12(22)18-8(5-11(17)21)13(23)19-9(6-27)14(24)20-4-2-3-10(20)15(25)26/h7-10,27H,2-6,16H2,1H3,(H2,17,21)(H,18,22)(H,19,23)(H,25,26)
InChIKeyFFVGDXULTITGEQ-UHFFFAOYSA-N
XLogP-2.82
TPSA184.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 5-2.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 67830319
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337
(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 11421618
(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175700360
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 22656164
1-[4-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18236994
1-[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18247357
1-[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18233070
1-[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18236248
1-[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18255477
1-[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18224225
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18233468) is 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CC(N)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FFVGDXULTITGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O6S/c1-7(16)12(22)18-8(5-11(17)21)13(23)19-9(6-27)14(24)20-4-2-3-10(20)15(25)26/h7-10,27H,2-6,16H2,1H3,(H2,17,21)(H,18,22)(H,19,23)(H,25,26).
What are the key properties of 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of -2.82, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18233468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).