4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid

C15H26N6O7 — CID 18234969

IUPAC4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C15H26N6O7/c1-6(16)12(24)20-8(3-4-10(17)22)14(26)19-7(2)13(25)21-9(15(27)28)5-11(18)23/h6-9H,3-5,16H2,1-2H3,(H2,17,22)(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyGDEYGNQXVJZQSU-UHFFFAOYSA-N
MW402.41 g/mol
LogP-3.97
Rot. Bonds12

About 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 18234969) has the molecular formula C15H26N6O7 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid
PubChem CID18234969
Molecular FormulaC15H26N6O7
Molecular Weight402.41 g/mol
Exact Mass402.19
IUPAC Name4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid
SMILESCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C15H26N6O7/c1-6(16)12(24)20-8(3-4-10(17)22)14(26)19-7(2)13(25)21-9(15(27)28)5-11(18)23/h6-9H,3-5,16H2,1-2H3,(H2,17,22)(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyGDEYGNQXVJZQSU-UHFFFAOYSA-N
XLogP-3.97
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 5-3.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 88715906
5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoic acid
CID 23077146
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18232688
2-[[5-amino-2-[2-(2-aminopropanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18232717
(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 71445994
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanedioic acid
CID 10053844
4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 18232804
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18234616
2-[[5-amino-2-[2-[(2,5-diamino-5-oxopentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 22700692
5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234613
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18232828
6-amino-2-[[4-amino-2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 18235018

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 18234969) is 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid is CC(N)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid?
The InChIKey is GDEYGNQXVJZQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O7/c1-6(16)12(24)20-8(3-4-10(17)22)14(26)19-7(2)13(25)21-9(15(27)28)5-11(18)23/h6-9H,3-5,16H2,1-2H3,(H2,17,22)(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28).
What are the key properties of 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid?
4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 402.41 g/mol, XLogP of -3.97, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18234969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).