2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C22H32N4O5S — CID 18238024

IUPAC2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C22H32N4O5S/c1-14(23)19(27)25-17(13-15-7-4-3-5-8-15)21(29)26-11-6-9-18(26)20(28)24-16(22(30)31)10-12-32-2/h3-5,7-8,14,16-18H,6,9-13,23H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)
InChIKeyFPSGBMMQSWWCPO-UHFFFAOYSA-N
MW464.59 g/mol
LogP0.37
Rot. Bonds11

About 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18238024) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18238024
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Name2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C22H32N4O5S/c1-14(23)19(27)25-17(13-15-7-4-3-5-8-15)21(29)26-11-6-9-18(26)20(28)24-16(22(30)31)10-12-32-2/h3-5,7-8,14,16-18H,6,9-13,23H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)
InChIKeyFPSGBMMQSWWCPO-UHFFFAOYSA-N
XLogP0.37
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 19100579
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19999017
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18312530
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18744590
2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18616076
2-[[1-[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18311332
2-[[1-[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18233666
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 10290476
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374
2-[[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18237621
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 10153620
4-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19999231

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 18238024) is 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FPSGBMMQSWWCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-14(23)19(27)25-17(13-15-7-4-3-5-8-15)21(29)26-11-6-9-18(26)20(28)24-16(22(30)31)10-12-32-2/h3-5,7-8,14,16-18H,6,9-13,23H2,1-2H3,(H,24,28)(H,25,27)(H,30,31).
What are the key properties of 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 464.59 g/mol, XLogP of 0.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18238024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).