1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C24H34N4O6S — CID 19955066

IUPAC1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C24H34N4O6S/c1-35-13-10-18(26-21(30)17(25)14-15-6-8-16(29)9-7-15)22(31)27-11-2-4-19(27)23(32)28-12-3-5-20(28)24(33)34/h6-9,17-20,29H,2-5,10-14,25H2,1H3,(H,26,30)(H,33,34)
InChIKeyXTHCZCCWBRXGIE-UHFFFAOYSA-N
MW506.63 g/mol
LogP0.57
Rot. Bonds10

About 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 19955066) has the molecular formula C24H34N4O6S and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID19955066
Molecular FormulaC24H34N4O6S
Molecular Weight506.63 g/mol
Exact Mass506.22
IUPAC Name1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C24H34N4O6S/c1-35-13-10-18(26-21(30)17(25)14-15-6-8-16(29)9-7-15)22(31)27-11-2-4-19(27)23(32)28-12-3-5-20(28)24(33)34/h6-9,17-20,29H,2-5,10-14,25H2,1H3,(H,26,30)(H,33,34)
InChIKeyXTHCZCCWBRXGIE-UHFFFAOYSA-N
XLogP0.57
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 19952294
1-[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 19955006
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954986
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 19998693
1-[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18239979
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998617
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145458710
1-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19950133
1-[1-[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18237632
1-[1-[1-[1-[2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22494812
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742200

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 19955066) is 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XTHCZCCWBRXGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6S/c1-35-13-10-18(26-21(30)17(25)14-15-6-8-16(29)9-7-15)22(31)27-11-2-4-19(27)23(32)28-12-3-5-20(28)24(33)34/h6-9,17-20,29H,2-5,10-14,25H2,1H3,(H,26,30)(H,33,34).
What are the key properties of 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 506.63 g/mol, XLogP of 0.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19955066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).