3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

C16H26N6O10 — CID 22701443

IUPAC3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H26N6O10/c17-6(1-2-10(18)24)13(28)20-7(3-11(19)25)14(29)21-8(4-12(26)27)15(30)22-9(5-23)16(31)32/h6-9,23H,1-5,17H2,(H2,18,24)(H2,19,25)(H,20,28)(H,21,29)(H,22,30)(H,26,27)(H,31,32)
InChIKeyYVPXYBHSYNGOOQ-UHFFFAOYSA-N
MW462.42 g/mol
LogP-5.54
Rot. Bonds15

About 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (PubChem CID 22701443) has the molecular formula C16H26N6O10 and a molecular weight of 462.42 g/mol. Its IUPAC name is 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
PubChem CID22701443
Molecular FormulaC16H26N6O10
Molecular Weight462.42 g/mol
Exact Mass462.17
IUPAC Name3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C16H26N6O10/c17-6(1-2-10(18)24)13(28)20-7(3-11(19)25)14(29)21-8(4-12(26)27)15(30)22-9(5-23)16(31)32/h6-9,23H,1-5,17H2,(H2,18,24)(H2,19,25)(H,20,28)(H,21,29)(H,22,30)(H,26,27)(H,31,32)
InChIKeyYVPXYBHSYNGOOQ-UHFFFAOYSA-N
XLogP-5.54
TPSA294.33 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 5-5.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18220554
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263785
(2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 145455000
4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478060
5-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18482800
5-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478897
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264971
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18483069
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18479065
5-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18220565
2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18220633
4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484429

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (CID 22701443) is 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is NC(=O)CCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?
The InChIKey is YVPXYBHSYNGOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O10/c17-6(1-2-10(18)24)13(28)20-7(3-11(19)25)14(29)21-8(4-12(26)27)15(30)22-9(5-23)16(31)32/h6-9,23H,1-5,17H2,(H2,18,24)(H2,19,25)(H,20,28)(H,21,29)(H,22,30)(H,26,27)(H,31,32).
What are the key properties of 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?
3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid has a molecular weight of 462.42 g/mol, XLogP of -5.54, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22701443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).