2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C21H39N5O6S — CID 22657075

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

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 22657075) has the molecular formula C21H39N5O6S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID22657075
Molecular FormulaC21H39N5O6S
Molecular Weight489.64 g/mol
Exact Mass489.26
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H39N5O6S/c1-11(2)8-15(20(30)26-16(21(31)32)9-12(3)4)25-19(29)14(6-7-33-5)24-18(28)13(22)10-17(23)27/h11-16H,6-10,22H2,1-5H3,(H2,23,27)(H,24,28)(H,25,29)(H,26,30)(H,31,32)
InChIKeyJIFJNGRDIRSNBT-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-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18219215
2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22656935
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22653525
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18299190
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18247553
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22656182
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 11505860
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18249149
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22657015
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18481757
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18477815

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 22657075) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JIFJNGRDIRSNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O6S/c1-11(2)8-15(20(30)26-16(21(31)32)9-12(3)4)25-19(29)14(6-7-33-5)24-18(28)13(22)10-17(23)27/h11-16H,6-10,22H2,1-5H3,(H2,23,27)(H,24,28)(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic 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-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22657075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).