4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

C16H30N8O6S — CID 18254508

About 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18254508) has the molecular formula C16H30N8O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18254508
• Molecular Formula: C16H30N8O6S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.20
• IUPAC Name: 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(N)CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H30N8O6S/c1-7(22-13(27)8(17)6-31)12(26)23-9(3-2-4-21-16(19)20)14(28)24-10(15(29)30)5-11(18)25/h7-10,31H,2-6,17H2,1H3,(H2,18,25)(H,22,27)(H,23,26)(H,24,28)(H,29,30)(H4,19,20,21)
• InChIKey: JHVCFKRCBDWBDV-UHFFFAOYSA-N
• XLogP: -4.27
• TPSA: 258.11 Ų
• H-Bond Donors: 9
• 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	-4.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid (CID 18254508) is 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is CC(NC(=O)C(N)CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is JHVCFKRCBDWBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8O6S/c1-7(22-13(27)8(17)6-31)12(26)23-9(3-2-4-21-16(19)20)14(28)24-10(15(29)30)5-11(18)25/h7-10,31H,2-6,17H2,1H3,(H2,18,25)(H,22,27)(H,23,26)(H,24,28)(H,29,30)(H4,19,20,21).

What are the key properties of 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 462.53 g/mol, XLogP of -4.27, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18254508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).