3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

C17H28N6O10 — CID 18247439

IUPAC3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N6O10/c1-6(24)13(17(32)33)23-15(30)8(2-3-10(19)25)21-16(31)9(5-11(20)26)22-14(29)7(18)4-12(27)28/h6-9,13,24H,2-5,18H2,1H3,(H2,19,25)(H2,20,26)(H,21,31)(H,22,29)(H,23,30)(H,27,28)(H,32,33)
InChIKeySALWBOGBIJPSFA-UHFFFAOYSA-N
MW476.44 g/mol
LogP-5.15
Rot. Bonds15

About 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18247439) has the molecular formula C17H28N6O10 and a molecular weight of 476.44 g/mol. Its IUPAC name is 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18247439
Molecular FormulaC17H28N6O10
Molecular Weight476.44 g/mol
Exact Mass476.19
IUPAC Name3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C17H28N6O10/c1-6(24)13(17(32)33)23-15(30)8(2-3-10(19)25)21-16(31)9(5-11(20)26)22-14(29)7(18)4-12(27)28/h6-9,13,24H,2-5,18H2,1H3,(H2,19,25)(H2,20,26)(H,21,31)(H,22,29)(H,23,30)(H,27,28)(H,32,33)
InChIKeySALWBOGBIJPSFA-UHFFFAOYSA-N
XLogP-5.15
TPSA294.33 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 5-5.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18248958
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18219471
3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247759
4-amino-5-[[5-amino-1-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264912
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 18253028
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22652931
5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22654399
5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654389
5-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22653201
4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22654795
4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653351
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18477881

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18247439) is 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SALWBOGBIJPSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O10/c1-6(24)13(17(32)33)23-15(30)8(2-3-10(19)25)21-16(31)9(5-11(20)26)22-14(29)7(18)4-12(27)28/h6-9,13,24H,2-5,18H2,1H3,(H2,19,25)(H2,20,26)(H,21,31)(H,22,29)(H,23,30)(H,27,28)(H,32,33).
What are the key properties of 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 476.44 g/mol, XLogP of -5.15, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18247439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).