6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide

C19H38N8O4 — CID 170721451

About 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide

6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide (PubChem CID 170721451) has the molecular formula C19H38N8O4 and a molecular weight of 442.57 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide
• PubChem CID: 170721451
• Molecular Formula: C19H38N8O4
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.30
• IUPAC Name: 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide
• SMILES: CC(C)C(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)CCCN=C(N)N
• InChI: InChI=1S/C19H38N8O4/c1-12(2)15(28)10-25-18(31)14(7-3-4-8-20)27-16(29)11-26-17(30)13(21)6-5-9-24-19(22)23/h12-14H,3-11,20-21H2,1-2H3,(H,25,31)(H,26,30)(H,27,29)(H4,22,23,24)
• InChIKey: LEZXDLDIBZXLDU-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 220.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide?

The IUPAC name of 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide (CID 170721451) is 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide.

What is the SMILES notation for 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide?

The canonical SMILES for 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide is CC(C)C(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)CCCN=C(N)N.

What is the InChIKey of 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide?

The InChIKey is LEZXDLDIBZXLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N8O4/c1-12(2)15(28)10-25-18(31)14(7-3-4-8-20)27-16(29)11-26-17(30)13(21)6-5-9-24-19(22)23/h12-14H,3-11,20-21H2,1-2H3,(H,25,31)(H,26,30)(H,27,29)(H4,22,23,24).

What are the key properties of 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide?

6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide has a molecular weight of 442.57 g/mol, XLogP of -2.56, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(3-methyl-2-oxobutyl)hexanamide is sourced from PubChem (CID 170721451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).