4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C24H34N4O7S — CID 18312530

IUPAC4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H34N4O7S/c1-36-13-11-16(25)21(31)26-17(9-10-20(29)30)23(33)28-12-5-8-19(28)22(32)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,26,31)(H,27,32)(H,29,30)(H,34,35)
InChIKeyIYOISVHIDZKQOV-UHFFFAOYSA-N
MW522.62 g/mol
LogP0.22
Rot. Bonds14

About 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 18312530) has the molecular formula C24H34N4O7S and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID18312530
Molecular FormulaC24H34N4O7S
Molecular Weight522.62 g/mol
Exact Mass522.21
IUPAC Name4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H34N4O7S/c1-36-13-11-16(25)21(31)26-17(9-10-20(29)30)23(33)28-12-5-8-19(28)22(32)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,26,31)(H,27,32)(H,29,30)(H,34,35)
InChIKeyIYOISVHIDZKQOV-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

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Related Compounds

4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19999231
2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18311332
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
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998617
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22697669
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19999017
4-amino-5-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698077
3-amino-4-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251588
2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18238024
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 19999483
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18259957

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 18312530) is 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is IYOISVHIDZKQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O7S/c1-36-13-11-16(25)21(31)26-17(9-10-20(29)30)23(33)28-12-5-8-19(28)22(32)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,26,31)(H,27,32)(H,29,30)(H,34,35).
What are the key properties of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-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-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 18312530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).