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

C18H33N5O6S2 — CID 18262199

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

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18262199) has the molecular formula C18H33N5O6S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18262199
• Molecular Formula: C18H33N5O6S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(N)CS)C(C)C)C(=O)O
• InChI: InChI=1S/C18H33N5O6S2/c1-9(2)14(23-15(25)10(19)8-30)17(27)21-11(4-5-13(20)24)16(26)22-12(18(28)29)6-7-31-3/h9-12,14,30H,4-8,19H2,1-3H3,(H2,20,24)(H,21,27)(H,22,26)(H,23,25)(H,28,29)
• InChIKey: HMRBSIVYUUPTDV-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18262199) is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)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)CS)C(C)C)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is HMRBSIVYUUPTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O6S2/c1-9(2)14(23-15(25)10(19)8-30)17(27)21-11(4-5-13(20)24)16(26)22-12(18(28)29)6-7-31-3/h9-12,14,30H,4-8,19H2,1-3H3,(H2,20,24)(H,21,27)(H,22,26)(H,23,25)(H,28,29).

What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 479.63 g/mol, XLogP of -1.54, 15 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-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18262199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).