1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

C19H31N5O9 — CID 18265169

IUPAC1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H31N5O9/c1-9(25)15(18(31)24-8-2-3-12(24)19(32)33)23-17(30)11(5-6-13(21)26)22-16(29)10(20)4-7-14(27)28/h9-12,15,25H,2-8,20H2,1H3,(H2,21,26)(H,22,29)(H,23,30)(H,27,28)(H,32,33)
InChIKeyFKFYDJLEOHWXRA-UHFFFAOYSA-N
MW473.48 g/mol
LogP-3.13
Rot. Bonds13

About 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18265169) has the molecular formula C19H31N5O9 and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18265169
Molecular FormulaC19H31N5O9
Molecular Weight473.48 g/mol
Exact Mass473.21
IUPAC Name1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H31N5O9/c1-9(25)15(18(31)24-8-2-3-12(24)19(32)33)23-17(30)11(5-6-13(21)26)22-16(29)10(20)4-7-14(27)28/h9-12,15,25H,2-8,20H2,1H3,(H2,21,26)(H,22,29)(H,23,30)(H,27,28)(H,32,33)
InChIKeyFKFYDJLEOHWXRA-UHFFFAOYSA-N
XLogP-3.13
TPSA242.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 5-3.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18479096
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 46868962
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18484688
1-[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18243239
1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 22698710
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18248893
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18484488
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18263366
1-[5-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18239063
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18481749
1-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22701582
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18260984

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18265169) is 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FKFYDJLEOHWXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O9/c1-9(25)15(18(31)24-8-2-3-12(24)19(32)33)23-17(30)11(5-6-13(21)26)22-16(29)10(20)4-7-14(27)28/h9-12,15,25H,2-8,20H2,1H3,(H2,21,26)(H,22,29)(H,23,30)(H,27,28)(H,32,33).
What are the key properties of 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 473.48 g/mol, XLogP of -3.13, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18265169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).