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

C17H28N8O9 — CID 22654515

IUPAC4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H28N8O9/c18-6(3-11(20)27)14(30)23-7(1-2-10(19)26)15(31)24-8(4-12(21)28)16(32)25-9(17(33)34)5-13(22)29/h6-9H,1-5,18H2,(H2,19,26)(H2,20,27)(H2,21,28)(H2,22,29)(H,23,30)(H,24,31)(H,25,32)(H,33,34)
InChIKeyXLWJTDSTLYWGSC-UHFFFAOYSA-N
MW488.46 g/mol
LogP-6.26
Rot. Bonds16

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

4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22654515) has the molecular formula C17H28N8O9 and a molecular weight of 488.46 g/mol. Its IUPAC name is 4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
PubChem CID22654515
Molecular FormulaC17H28N8O9
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H28N8O9/c18-6(3-11(20)27)14(30)23-7(1-2-10(19)26)15(31)24-8(4-12(21)28)16(32)25-9(17(33)34)5-13(22)29/h6-9H,1-5,18H2,(H2,19,26)(H2,20,27)(H2,21,28)(H2,22,29)(H,23,30)(H,24,31)(H,25,32)(H,33,34)
InChIKeyXLWJTDSTLYWGSC-UHFFFAOYSA-N
XLogP-6.26
TPSA322.98 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 5-6.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-amino-2-[[4-amino-2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22654120
5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18219092
(4S)-4-amino-5-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455354
5-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18247409
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18247825
5-amino-2-[[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18247349
4-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
CID 18247405
2-[[4-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]butanoyl]amino]butanedioic acid
CID 22653378
2-[[4-amino-2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 22654119
6-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 22654524
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18249002
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 145454089

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 22654515) is 4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is NC(=O)CCC(NC(=O)C(N)CC(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-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is XLWJTDSTLYWGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O9/c18-6(3-11(20)27)14(30)23-7(1-2-10(19)26)15(31)24-8(4-12(21)28)16(32)25-9(17(33)34)5-13(22)29/h6-9H,1-5,18H2,(H2,19,26)(H2,20,27)(H2,21,28)(H2,22,29)(H,23,30)(H,24,31)(H,25,32)(H,33,34).
What are the key properties of 4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 488.46 g/mol, XLogP of -6.26, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[4-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22654515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).