2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C24H36N4O5S — CID 19999017

IUPAC2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C24H36N4O5S/c1-15(2)20(24(32)33)27-22(30)19-10-7-12-28(19)23(31)18(14-16-8-5-4-6-9-16)26-21(29)17(25)11-13-34-3/h4-6,8-9,15,17-20H,7,10-14,25H2,1-3H3,(H,26,29)(H,27,30)(H,32,33)
InChIKeyJLEMDBRCSFZDHU-UHFFFAOYSA-N
MW492.64 g/mol
LogP1.01
Rot. Bonds12

About 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 19999017) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID19999017
Molecular FormulaC24H36N4O5S
Molecular Weight492.64 g/mol
Exact Mass492.24
IUPAC Name2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C24H36N4O5S/c1-15(2)20(24(32)33)27-22(30)19-10-7-12-28(19)23(31)18(14-16-8-5-4-6-9-16)26-21(29)17(25)11-13-34-3/h4-6,8-9,15,17-20H,7,10-14,25H2,1-3H3,(H,26,29)(H,27,30)(H,32,33)
InChIKeyJLEMDBRCSFZDHU-UHFFFAOYSA-N
XLogP1.01
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18312530
2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18311332
2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18238024
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19997794
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10394978
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 71376288
2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 19100579
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 145457052
2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 23163209
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998617
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18482243

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 19999017) is 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is JLEMDBRCSFZDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5S/c1-15(2)20(24(32)33)27-22(30)19-10-7-12-28(19)23(31)18(14-16-8-5-4-6-9-16)26-21(29)17(25)11-13-34-3/h4-6,8-9,15,17-20H,7,10-14,25H2,1-3H3,(H,26,29)(H,27,30)(H,32,33).
What are the key properties of 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 492.64 g/mol, XLogP of 1.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19999017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).