2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

C20H34N6O9 — CID 18484479

IUPAC2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H34N6O9/c1-9(2)16(26-17(31)10(21)3-6-13(22)27)19(33)24-11(4-7-14(23)28)18(32)25-12(20(34)35)5-8-15(29)30/h9-12,16H,3-8,21H2,1-2H3,(H2,22,27)(H2,23,28)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35)
InChIKeyQMRIPONDDBDYRH-UHFFFAOYSA-N
MW502.53 g/mol
LogP-3.10
Rot. Bonds17

About 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 18484479) has the molecular formula C20H34N6O9 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
PubChem CID18484479
Molecular FormulaC20H34N6O9
Molecular Weight502.53 g/mol
Exact Mass502.24
IUPAC Name2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H34N6O9/c1-9(2)16(26-17(31)10(21)3-6-13(22)27)19(33)24-11(4-7-14(23)28)18(32)25-12(20(34)35)5-8-15(29)30/h9-12,16H,3-8,21H2,1-2H3,(H2,22,27)(H2,23,28)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35)
InChIKeyQMRIPONDDBDYRH-UHFFFAOYSA-N
XLogP-3.10
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18478351
4-amino-5-[[5-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265219
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700178
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 22700302
2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18481540
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479154
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18262192
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18479087
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
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18484539
4-amino-5-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220251
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 67053722

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 18484479) is 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is CC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The InChIKey is QMRIPONDDBDYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O9/c1-9(2)16(26-17(31)10(21)3-6-13(22)27)19(33)24-11(4-7-14(23)28)18(32)25-12(20(34)35)5-8-15(29)30/h9-12,16H,3-8,21H2,1-2H3,(H2,22,27)(H2,23,28)(H,24,33)(H,25,32)(H,26,31)(H,29,30)(H,34,35).
What are the key properties of 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 502.53 g/mol, XLogP of -3.10, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18484479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).