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

C17H29N7O9 — CID 22654795

IUPAC4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H29N7O9/c1-6(25)13(16(31)23-9(17(32)33)5-12(21)28)24-15(30)8(2-3-10(19)26)22-14(29)7(18)4-11(20)27/h6-9,13,25H,2-5,18H2,1H3,(H2,19,26)(H2,20,27)(H2,21,28)(H,22,29)(H,23,31)(H,24,30)(H,32,33)
InChIKeyLKZFAEAVQWJBHC-UHFFFAOYSA-N
MW475.46 g/mol
LogP-5.75
Rot. Bonds15

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

4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22654795) has the molecular formula C17H29N7O9 and a molecular weight of 475.46 g/mol. Its IUPAC name is 4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
PubChem CID22654795
Molecular FormulaC17H29N7O9
Molecular Weight475.46 g/mol
Exact Mass475.20
IUPAC Name4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H29N7O9/c1-6(25)13(16(31)23-9(17(32)33)5-12(21)28)24-15(30)8(2-3-10(19)26)22-14(29)7(18)4-11(20)27/h6-9,13,25H,2-5,18H2,1H3,(H2,19,26)(H2,20,27)(H2,21,28)(H,22,29)(H,23,31)(H,24,30)(H,32,33)
InChIKeyLKZFAEAVQWJBHC-UHFFFAOYSA-N
XLogP-5.75
TPSA300.12 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 5-5.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22658585
5-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22653201
5-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22654399
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22658598
4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 18220817
(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 71351306
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-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22699098
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22653600
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22705154
3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247439
5-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22659783

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 22654795) is 4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is LKZFAEAVQWJBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O9/c1-6(25)13(16(31)23-9(17(32)33)5-12(21)28)24-15(30)8(2-3-10(19)26)22-14(29)7(18)4-11(20)27/h6-9,13,25H,2-5,18H2,1H3,(H2,19,26)(H2,20,27)(H2,21,28)(H,22,29)(H,23,31)(H,24,30)(H,32,33).
What are the key properties of 4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 475.46 g/mol, XLogP of -5.75, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22654795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).