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

C21H37N5O8S — CID 18299265

IUPAC2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H37N5O8S/c1-11(2)10-12(22)18(30)24-14(8-9-35-3)20(32)25-13(4-6-16(23)27)19(31)26-15(21(33)34)5-7-17(28)29/h11-15H,4-10,22H2,1-3H3,(H2,23,27)(H,24,30)(H,25,32)(H,26,31)(H,28,29)(H,33,34)
InChIKeyLFQYRYZZPIBOQD-UHFFFAOYSA-N
MW519.62 g/mol
LogP-1.22
Rot. Bonds18

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

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 18299265) has the molecular formula C21H37N5O8S and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
PubChem CID18299265
Molecular FormulaC21H37N5O8S
Molecular Weight519.62 g/mol
Exact Mass519.24
IUPAC Name2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H37N5O8S/c1-11(2)10-12(22)18(30)24-14(8-9-35-3)20(32)25-13(4-6-16(23)27)19(31)26-15(21(33)34)5-7-17(28)29/h11-15H,4-10,22H2,1-3H3,(H2,23,27)(H,24,30)(H,25,32)(H,26,31)(H,28,29)(H,33,34)
InChIKeyLFQYRYZZPIBOQD-UHFFFAOYSA-N
XLogP-1.22
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 5-1.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 22704551
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480868
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22704841
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22704933
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22656182
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18249149
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18312368
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264968
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18302063
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 145456908
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 22703768
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300864

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 18299265) is 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is CSCCC(NC(=O)C(N)CC(C)C)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-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
The InChIKey is LFQYRYZZPIBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O8S/c1-11(2)10-12(22)18(30)24-14(8-9-35-3)20(32)25-13(4-6-16(23)27)19(31)26-15(21(33)34)5-7-17(28)29/h11-15H,4-10,22H2,1-3H3,(H2,23,27)(H,24,30)(H,25,32)(H,26,31)(H,28,29)(H,33,34).
What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 519.62 g/mol, XLogP of -1.22, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18299265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).