5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

C20H38N8O7S — CID 18303999

About 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18303999) has the molecular formula C20H38N8O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18303999
• Molecular Formula: C20H38N8O7S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.26
• IUPAC Name: 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H38N8O7S/c21-8-2-1-4-11(22)16(31)28-14(10-36)18(33)26-12(6-7-15(29)30)17(32)27-13(19(34)35)5-3-9-25-20(23)24/h11-14,36H,1-10,21-22H2,(H,26,33)(H,27,32)(H,28,31)(H,29,30)(H,34,35)(H4,23,24,25)
• InChIKey: GNJNIXOUXSHUBL-UHFFFAOYSA-N
• XLogP: -3.17
• TPSA: 278.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 18303999) is 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GNJNIXOUXSHUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O7S/c21-8-2-1-4-11(22)16(31)28-14(10-36)18(33)26-12(6-7-15(29)30)17(32)27-13(19(34)35)5-3-9-25-20(23)24/h11-14,36H,1-10,21-22H2,(H,26,33)(H,27,32)(H,28,31)(H,29,30)(H,34,35)(H4,23,24,25).

What are the key properties of 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 534.64 g/mol, XLogP of -3.17, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18303999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).