4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C17H30N6O7S — CID 18502244

About 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18502244) has the molecular formula C17H30N6O7S and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18502244
• Molecular Formula: C17H30N6O7S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.19
• IUPAC Name: 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H30N6O7S/c1-3-7(2)13(20)16(28)23-10(6-31)15(27)21-8(4-11(18)24)14(26)22-9(17(29)30)5-12(19)25/h7-10,13,31H,3-6,20H2,1-2H3,(H2,18,24)(H2,19,25)(H,21,27)(H,22,26)(H,23,28)(H,29,30)
• InChIKey: SDMMAGIPQAIQFX-UHFFFAOYSA-N
• XLogP: -3.42
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	-3.42
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 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 18502244) is 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is SDMMAGIPQAIQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O7S/c1-3-7(2)13(20)16(28)23-10(6-31)15(27)21-8(4-11(18)24)14(26)22-9(17(29)30)5-12(19)25/h7-10,13,31H,3-6,20H2,1-2H3,(H2,18,24)(H2,19,25)(H,21,27)(H,22,26)(H,23,28)(H,29,30).

What are the key properties of 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 462.53 g/mol, XLogP of -3.42, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18502244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).