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

C19H33N7O8 — CID 18479221

IUPAC2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C19H33N7O8/c1-8(2)15(19(33)34)26-18(32)11(7-14(23)29)25-17(31)10(4-6-13(22)28)24-16(30)9(20)3-5-12(21)27/h8-11,15H,3-7,20H2,1-2H3,(H2,21,27)(H2,22,28)(H2,23,29)(H,24,30)(H,25,31)(H,26,32)(H,33,34)
InChIKeySGAQUBLDNYSEDX-UHFFFAOYSA-N
MW487.51 g/mol
LogP-4.08
Rot. Bonds16

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

2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18479221) has the molecular formula C19H33N7O8 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID18479221
Molecular FormulaC19H33N7O8
Molecular Weight487.51 g/mol
Exact Mass487.24
IUPAC Name2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C19H33N7O8/c1-8(2)15(19(33)34)26-18(32)11(7-14(23)29)25-17(31)10(4-6-13(22)28)24-16(30)9(20)3-5-12(21)27/h8-11,15H,3-7,20H2,1-2H3,(H2,21,27)(H2,22,28)(H2,23,29)(H,24,30)(H,25,31)(H,26,32)(H,33,34)
InChIKeySGAQUBLDNYSEDX-UHFFFAOYSA-N
XLogP-4.08
TPSA279.89 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 5-4.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18484413
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18248958
2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22701387
(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
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
5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479101
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700274
(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
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18479360

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 18479221) is 2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is SGAQUBLDNYSEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O8/c1-8(2)15(19(33)34)26-18(32)11(7-14(23)29)25-17(31)10(4-6-13(22)28)24-16(30)9(20)3-5-12(21)27/h8-11,15H,3-7,20H2,1-2H3,(H2,21,27)(H2,22,28)(H2,23,29)(H,24,30)(H,25,31)(H,26,32)(H,33,34).
What are the key properties of 2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 487.51 g/mol, XLogP of -4.08, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18479221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).