2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid

C17H30N6O7 — CID 22701387

IUPAC2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H30N6O7/c1-7(2)13(17(29)30)23-14(26)8(3)21-16(28)10(6-12(20)25)22-15(27)9(18)4-5-11(19)24/h7-10,13H,4-6,18H2,1-3H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,27)(H,23,26)(H,29,30)
InChIKeyXBZMIGXYAQMIJQ-UHFFFAOYSA-N
MW430.46 g/mol
LogP-3.33
Rot. Bonds13

About 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid

2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 22701387) has the molecular formula C17H30N6O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
PubChem CID22701387
Molecular FormulaC17H30N6O7
Molecular Weight430.46 g/mol
Exact Mass430.22
IUPAC Name2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H30N6O7/c1-7(2)13(17(29)30)23-14(26)8(3)21-16(28)10(6-12(20)25)22-15(27)9(18)4-5-11(19)24/h7-10,13H,4-6,18H2,1-3H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,27)(H,23,26)(H,29,30)
InChIKeyXBZMIGXYAQMIJQ-UHFFFAOYSA-N
XLogP-3.33
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 5-3.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18479221
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18484413
4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262597
2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22652894
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 145455017
2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoic acid
CID 18220578
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18478424
4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18484396
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18248958
(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
(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 44569003
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 22701387) is 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is XBZMIGXYAQMIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O7/c1-7(2)13(17(29)30)23-14(26)8(3)21-16(28)10(6-12(20)25)22-15(27)9(18)4-5-11(19)24/h7-10,13H,4-6,18H2,1-3H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,27)(H,23,26)(H,29,30).
What are the key properties of 2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 430.46 g/mol, XLogP of -3.33, 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-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 22701387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).