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

C25H37N5O6S — CID 23163209

IUPAC2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C25H37N5O6S/c1-15(27-23(33)20-10-7-12-30(20)24(34)18(26)11-13-37-3)21(31)29-19(14-17-8-5-4-6-9-17)22(32)28-16(2)25(35)36/h4-6,8-9,15-16,18-20H,7,10-14,26H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)(H,35,36)
InChIKeyFYAIJYQRMCCMDY-UHFFFAOYSA-N
MW535.67 g/mol
LogP-0.12
Rot. Bonds13

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

2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 23163209) has the molecular formula C25H37N5O6S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID23163209
Molecular FormulaC25H37N5O6S
Molecular Weight535.67 g/mol
Exact Mass535.25
IUPAC Name2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCSCCC(N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O
InChIInChI=1S/C25H37N5O6S/c1-15(27-23(33)20-10-7-12-30(20)24(34)18(26)11-13-37-3)21(31)29-19(14-17-8-5-4-6-9-17)22(32)28-16(2)25(35)36/h4-6,8-9,15-16,18-20H,7,10-14,26H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)(H,35,36)
InChIKeyFYAIJYQRMCCMDY-UHFFFAOYSA-N
XLogP-0.12
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 5-0.12
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-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18482614
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19999017
2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 19100579
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
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 11205171
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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10170368
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
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 10167332

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid (CID 23163209) is 2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid is CSCCC(N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is FYAIJYQRMCCMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6S/c1-15(27-23(33)20-10-7-12-30(20)24(34)18(26)11-13-37-3)21(31)29-19(14-17-8-5-4-6-9-17)22(32)28-16(2)25(35)36/h4-6,8-9,15-16,18-20H,7,10-14,26H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)(H,35,36).
What are the key properties of 2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid?
2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 535.67 g/mol, XLogP of -0.12, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 23163209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).