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

C18H32N6O7S — CID 18262193

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

5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18262193) has the molecular formula C18H32N6O7S and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18262193
• Molecular Formula: C18H32N6O7S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.21
• IUPAC Name: 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C18H32N6O7S/c1-8(2)14(24-15(27)9(19)7-32)17(29)22-10(3-5-12(20)25)16(28)23-11(18(30)31)4-6-13(21)26/h8-11,14,32H,3-7,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31)
• InChIKey: ZVKLUQNESJILOJ-UHFFFAOYSA-N
• XLogP: -3.03
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	8
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 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 18262193) is 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(N)CS)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-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ZVKLUQNESJILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O7S/c1-8(2)14(24-15(27)9(19)7-32)17(29)22-10(3-5-12(20)25)16(28)23-11(18(30)31)4-6-13(21)26/h8-11,14,32H,3-7,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,28)(H,24,27)(H,30,31).

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

5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 476.56 g/mol, XLogP of -3.03, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18262193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).