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

C18H36N8O4 — CID 170721580

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

6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxobutyl)hexanamide (PubChem CID 170721580) has the molecular formula C18H36N8O4 and a molecular weight of 428.54 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxobutyl)hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxobutyl)hexanamide
• PubChem CID: 170721580
• Molecular Formula: C18H36N8O4
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.29
• IUPAC Name: 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxobutyl)hexanamide
• SMILES: CCC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(N)CCCN=C(N)N
• InChI: InChI=1S/C18H36N8O4/c1-2-12(27)10-24-17(30)14(7-3-4-8-19)26-15(28)11-25-16(29)13(20)6-5-9-23-18(21)22/h13-14H,2-11,19-20H2,1H3,(H,24,30)(H,25,29)(H,26,28)(H4,21,22,23)
• InChIKey: UHICPBYDCVUQOG-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 220.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	-2.81
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-(2-oxobutyl)hexanamide?

The IUPAC name of 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxobutyl)hexanamide (CID 170721580) is 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxobutyl)hexanamide.

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

The canonical SMILES for 6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxobutyl)hexanamide is CCC(=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-(2-oxobutyl)hexanamide?

The InChIKey is UHICPBYDCVUQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N8O4/c1-2-12(27)10-24-17(30)14(7-3-4-8-19)26-15(28)11-25-16(29)13(20)6-5-9-23-18(21)22/h13-14H,2-11,19-20H2,1H3,(H,24,30)(H,25,29)(H,26,28)(H4,21,22,23).

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

6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-(2-oxobutyl)hexanamide has a molecular weight of 428.54 g/mol, XLogP of -2.81, 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-(2-oxobutyl)hexanamide is sourced from PubChem (CID 170721580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).