2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C21H36N6O9 — CID 18479366

IUPAC2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H36N6O9/c1-10(2)9-14(20(34)26-13(21(35)36)5-8-17(30)31)27-19(33)12(4-7-16(24)29)25-18(32)11(22)3-6-15(23)28/h10-14H,3-9,22H2,1-2H3,(H2,23,28)(H2,24,29)(H,25,32)(H,26,34)(H,27,33)(H,30,31)(H,35,36)
InChIKeyFRGXFQHSHRZKCX-UHFFFAOYSA-N
MW516.55 g/mol
LogP-2.71
Rot. Bonds18

About 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18479366) has the molecular formula C21H36N6O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
PubChem CID18479366
Molecular FormulaC21H36N6O9
Molecular Weight516.55 g/mol
Exact Mass516.25
IUPAC Name2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H36N6O9/c1-10(2)9-14(20(34)26-13(21(35)36)5-8-17(30)31)27-19(33)12(4-7-16(24)29)25-18(32)11(22)3-6-15(23)28/h10-14H,3-9,22H2,1-2H3,(H2,23,28)(H2,24,29)(H,25,32)(H,26,34)(H,27,33)(H,30,31)(H,35,36)
InChIKeyFRGXFQHSHRZKCX-UHFFFAOYSA-N
XLogP-2.71
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 5-2.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18264946
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18478965
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175912300
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175899248
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698782
4-amino-5-[[5-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265040
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175744807
2-[[4-amino-2-[[4-carboxy-2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19367468
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22704933
6-amino-2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18265047
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480868
2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18480980

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 18479366) is 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
The InChIKey is FRGXFQHSHRZKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O9/c1-10(2)9-14(20(34)26-13(21(35)36)5-8-17(30)31)27-19(33)12(4-7-16(24)29)25-18(32)11(22)3-6-15(23)28/h10-14H,3-9,22H2,1-2H3,(H2,23,28)(H2,24,29)(H,25,32)(H,26,34)(H,27,33)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 516.55 g/mol, XLogP of -2.71, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18479366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).