2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C16H28N6O7 — CID 22653024

IUPAC2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C16H28N6O7/c1-3-7(2)13(16(28)29)22-12(25)6-20-15(27)9(5-11(19)24)21-14(26)8(17)4-10(18)23/h7-9,13H,3-6,17H2,1-2H3,(H2,18,23)(H2,19,24)(H,20,27)(H,21,26)(H,22,25)(H,28,29)
InChIKeyJEIBLQNMNSVSPZ-UHFFFAOYSA-N
MW416.44 g/mol
LogP-3.72
Rot. Bonds13

About 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 22653024) has the molecular formula C16H28N6O7 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID22653024
Molecular FormulaC16H28N6O7
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C16H28N6O7/c1-3-7(2)13(16(28)29)22-12(25)6-20-15(27)9(5-11(19)24)21-14(26)8(17)4-10(18)23/h7-9,13H,3-6,17H2,1-2H3,(H2,18,23)(H2,19,24)(H,20,27)(H,21,26)(H,22,25)(H,28,29)
InChIKeyJEIBLQNMNSVSPZ-UHFFFAOYSA-N
XLogP-3.72
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 5-3.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263401
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263799
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 10146001
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
CID 22653015
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18250246
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22653017
(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87250169
(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 45486311
4-amino-5-[[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265412
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22655815
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22698725
(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 131738784

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 22653024) is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is JEIBLQNMNSVSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O7/c1-3-7(2)13(16(28)29)22-12(25)6-20-15(27)9(5-11(19)24)21-14(26)8(17)4-10(18)23/h7-9,13H,3-6,17H2,1-2H3,(H2,18,23)(H2,19,24)(H,20,27)(H,21,26)(H,22,25)(H,28,29).
What are the key properties of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 416.44 g/mol, XLogP of -3.72, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22653024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).