2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

C21H38N6O7 — CID 18293858

IUPAC2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C21H38N6O7/c1-5-10(3)16(24)20(32)25-12(7-8-14(22)28)18(30)26-13(9-15(23)29)19(31)27-17(21(33)34)11(4)6-2/h10-13,16-17H,5-9,24H2,1-4H3,(H2,22,28)(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)
InChIKeyCAEPRUGTKIFRAG-UHFFFAOYSA-N
MW486.57 g/mol
LogP-1.91
Rot. Bonds16

About 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18293858) has the molecular formula C21H38N6O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
PubChem CID18293858
Molecular FormulaC21H38N6O7
Molecular Weight486.57 g/mol
Exact Mass486.28
IUPAC Name2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C21H38N6O7/c1-5-10(3)16(24)20(32)25-12(7-8-14(22)28)18(30)26-13(9-15(23)29)19(31)27-17(21(33)34)11(4)6-2/h10-13,16-17H,5-9,24H2,1-4H3,(H2,22,28)(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)
InChIKeyCAEPRUGTKIFRAG-UHFFFAOYSA-N
XLogP-1.91
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18293855
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18297925
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18501522
2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18500653
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18501731
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18501611
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18501925
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18295113
(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 10190712
5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18500650
5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoic acid
CID 18293791
2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18221654

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18293858) is 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is CAEPRUGTKIFRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O7/c1-5-10(3)16(24)20(32)25-12(7-8-14(22)28)18(30)26-13(9-15(23)29)19(31)27-17(21(33)34)11(4)6-2/h10-13,16-17H,5-9,24H2,1-4H3,(H2,22,28)(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34).
What are the key properties of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 486.57 g/mol, XLogP of -1.91, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18293858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).