4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

C22H43N9O6 — CID 18302894

About 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18302894) has the molecular formula C22H43N9O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18302894
• Molecular Formula: C22H43N9O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.33
• IUPAC Name: 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C22H43N9O6/c1-3-12(2)17(20(35)30-15(21(36)37)11-16(25)32)31-19(34)14(8-6-10-28-22(26)27)29-18(33)13(24)7-4-5-9-23/h12-15,17H,3-11,23-24H2,1-2H3,(H2,25,32)(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H4,26,27,28)
• InChIKey: DBAMYBUYLFGLIM-UHFFFAOYSA-N
• XLogP: -3.04
• TPSA: 284.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	-3.04
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'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 18302894) is 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is DBAMYBUYLFGLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N9O6/c1-3-12(2)17(20(35)30-15(21(36)37)11-16(25)32)31-19(34)14(8-6-10-28-22(26)27)29-18(33)13(24)7-4-5-9-23/h12-15,17H,3-11,23-24H2,1-2H3,(H2,25,32)(H,29,33)(H,30,35)(H,31,34)(H,36,37)(H4,26,27,28).

What are the key properties of 4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 529.64 g/mol, XLogP of -3.04, 19 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-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18302894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).