4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

C24H34N4O7S — CID 19999231

IUPAC4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H34N4O7S/c1-36-13-11-16(25)23(33)28-12-5-8-19(28)22(32)26-17(9-10-20(29)30)21(31)27-18(24(34)35)14-15-6-3-2-4-7-15/h2-4,6-7,16-19H,5,8-14,25H2,1H3,(H,26,32)(H,27,31)(H,29,30)(H,34,35)
InChIKeyRYGGNRRJAJZFTN-UHFFFAOYSA-N
MW522.62 g/mol
LogP0.22
Rot. Bonds14

About 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (PubChem CID 19999231) has the molecular formula C24H34N4O7S and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
PubChem CID19999231
Molecular FormulaC24H34N4O7S
Molecular Weight522.62 g/mol
Exact Mass522.21
IUPAC Name4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H34N4O7S/c1-36-13-11-16(25)23(33)28-12-5-8-19(28)22(32)26-17(9-10-20(29)30)21(31)27-18(24(34)35)14-15-6-3-2-4-7-15/h2-4,6-7,16-19H,5,8-14,25H2,1H3,(H,26,32)(H,27,31)(H,29,30)(H,34,35)
InChIKeyRYGGNRRJAJZFTN-UHFFFAOYSA-N
XLogP0.22
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18312530
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 19999483
4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698409
2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 23163209
2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18311332
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
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
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
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18482627
4-amino-5-[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698431
4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698250
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18297111

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (CID 19999231) is 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is CSCCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
The InChIKey is RYGGNRRJAJZFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O7S/c1-36-13-11-16(25)23(33)28-12-5-8-19(28)22(32)26-17(9-10-20(29)30)21(31)27-18(24(34)35)14-15-6-3-2-4-7-15/h2-4,6-7,16-19H,5,8-14,25H2,1H3,(H,26,32)(H,27,31)(H,29,30)(H,34,35).
What are the key properties of 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?
4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid has a molecular weight of 522.62 g/mol, XLogP of 0.22, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 19999231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).