5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C15H26N6O8 — CID 18485862

IUPAC5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C15H26N6O8/c1-6(22)12(14(27)20-7(15(28)29)2-3-9(17)23)21-13(26)8(4-10(18)24)19-11(25)5-16/h6-8,12,22H,2-5,16H2,1H3,(H2,17,23)(H2,18,24)(H,19,25)(H,20,27)(H,21,26)(H,28,29)
InChIKeyXHYXGZZIMDQCTF-UHFFFAOYSA-N
MW418.41 g/mol
LogP-4.99
Rot. Bonds13

About 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18485862) has the molecular formula C15H26N6O8 and a molecular weight of 418.41 g/mol. Its IUPAC name is 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
PubChem CID18485862
Molecular FormulaC15H26N6O8
Molecular Weight418.41 g/mol
Exact Mass418.18
IUPAC Name5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C15H26N6O8/c1-6(22)12(14(27)20-7(15(28)29)2-3-9(17)23)21-13(26)8(4-10(18)24)19-11(25)5-16/h6-8,12,22H,2-5,16H2,1H3,(H2,17,23)(H2,18,24)(H,19,25)(H,20,27)(H,21,26)(H,28,29)
InChIKeyXHYXGZZIMDQCTF-UHFFFAOYSA-N
XLogP-4.99
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 5-4.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18486262
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18486661
4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18491138
(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 175735156
5-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22653201
5-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18487508
4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18487306
4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18221001
5-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22658585
5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22654399
4-amino-2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18486058
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18486779

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 18485862) is 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XHYXGZZIMDQCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O8/c1-6(22)12(14(27)20-7(15(28)29)2-3-9(17)23)21-13(26)8(4-10(18)24)19-11(25)5-16/h6-8,12,22H,2-5,16H2,1H3,(H2,17,23)(H2,18,24)(H,19,25)(H,20,27)(H,21,26)(H,28,29).
What are the key properties of 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 418.41 g/mol, XLogP of -4.99, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18485862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).