5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

C18H32N6O8S — CID 18742028

IUPAC5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O8S/c1-33-7-6-11(22-15(28)9(19)8-25)17(30)23-10(2-4-13(20)26)16(29)24-12(18(31)32)3-5-14(21)27/h9-12,25H,2-8,19H2,1H3,(H2,20,26)(H2,21,27)(H,22,28)(H,23,30)(H,24,29)(H,31,32)
InChIKeyWXUQBCPBIGKWJF-UHFFFAOYSA-N
MW492.56 g/mol
LogP-3.87
Rot. Bonds17

About 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18742028) has the molecular formula C18H32N6O8S and a molecular weight of 492.56 g/mol. Its IUPAC name is 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
PubChem CID18742028
Molecular FormulaC18H32N6O8S
Molecular Weight492.56 g/mol
Exact Mass492.20
IUPAC Name5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H32N6O8S/c1-33-7-6-11(22-15(28)9(19)8-25)17(30)23-10(2-4-13(20)26)16(29)24-12(18(31)32)3-5-14(21)27/h9-12,25H,2-8,19H2,1H3,(H2,20,26)(H2,21,27)(H,22,28)(H,23,30)(H,24,29)(H,31,32)
InChIKeyWXUQBCPBIGKWJF-UHFFFAOYSA-N
XLogP-3.87
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 5-3.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18744943
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18481867
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18483006
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18224019
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22654605
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698821
5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18260717
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-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18312952
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18742168
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18742004
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18259408

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 18742028) is 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is WXUQBCPBIGKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O8S/c1-33-7-6-11(22-15(28)9(19)8-25)17(30)23-10(2-4-13(20)26)16(29)24-12(18(31)32)3-5-14(21)27/h9-12,25H,2-8,19H2,1H3,(H2,20,26)(H2,21,27)(H,22,28)(H,23,30)(H,24,29)(H,31,32).
What are the key properties of 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 492.56 g/mol, XLogP of -3.87, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18742028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).