2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

C21H39N5O6S — CID 18302063

IUPAC2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C21H39N5O6S/c1-11(2)10-13(22)18(28)26-17(12(3)4)20(30)24-14(6-7-16(23)27)19(29)25-15(21(31)32)8-9-33-5/h11-15,17H,6-10,22H2,1-5H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32)
InChIKeyAINYUQMBQRRMHU-UHFFFAOYSA-N
MW489.64 g/mol
LogP-0.43
Rot. Bonds16

About 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18302063) has the molecular formula C21H39N5O6S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18302063
Molecular FormulaC21H39N5O6S
Molecular Weight489.64 g/mol
Exact Mass489.26
IUPAC Name2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C21H39N5O6S/c1-11(2)10-13(22)18(28)26-17(12(3)4)20(30)24-14(6-7-16(23)27)19(29)25-15(21(31)32)8-9-33-5/h11-15,17H,6-10,22H2,1-5H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32)
InChIKeyAINYUQMBQRRMHU-UHFFFAOYSA-N
XLogP-0.43
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300864
3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249290
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 175735527
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456561
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18299324
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18744943
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18299265
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18262199
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
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175859294
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22704841
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18302189

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18302063) is 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)C)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AINYUQMBQRRMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O6S/c1-11(2)10-13(22)18(28)26-17(12(3)4)20(30)24-14(6-7-16(23)27)19(29)25-15(21(31)32)8-9-33-5/h11-15,17H,6-10,22H2,1-5H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32).
What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 489.64 g/mol, XLogP of -0.43, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18302063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).