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

C18H31N7O8 — CID 18484396

IUPAC4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H31N7O8/c1-7(2)14(25-15(29)8(19)3-4-11(20)26)17(31)23-9(5-12(21)27)16(30)24-10(18(32)33)6-13(22)28/h7-10,14H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33)
InChIKeyKFNMNMPLEWGYRJ-UHFFFAOYSA-N
MW473.49 g/mol
LogP-4.47
Rot. Bonds15

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

4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18484396) has the molecular formula C18H31N7O8 and a molecular weight of 473.49 g/mol. Its IUPAC name is 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
PubChem CID18484396
Molecular FormulaC18H31N7O8
Molecular Weight473.49 g/mol
Exact Mass473.22
IUPAC Name4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C18H31N7O8/c1-7(2)14(25-15(29)8(19)3-4-11(20)26)17(31)23-9(5-12(21)27)16(30)24-10(18(32)33)6-13(22)28/h7-10,14H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33)
InChIKeyKFNMNMPLEWGYRJ-UHFFFAOYSA-N
XLogP-4.47
TPSA279.89 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 5-4.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic 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
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264029
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
5-amino-2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18478351
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-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18478424
4-[(1-carboxy-2-hydroxyethyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484429
5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18744743
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18483197
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18484479
4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18220817
(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 146682748

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 18484396) is 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KFNMNMPLEWGYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O8/c1-7(2)14(25-15(29)8(19)3-4-11(20)26)17(31)23-9(5-12(21)27)16(30)24-10(18(32)33)6-13(22)28/h7-10,14H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33).
What are the key properties of 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 473.49 g/mol, XLogP of -4.47, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18484396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).