6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide

C20H34N8O2 — CID 168960721

About 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide

6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide (PubChem CID 168960721) has the molecular formula C20H34N8O2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide
• PubChem CID: 168960721
• Molecular Formula: C20H34N8O2
• Molecular Weight: 418.55 g/mol
• Exact Mass: 418.28
• IUPAC Name: 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide
• SMILES: C/C(N)=N/N=C(\N)c1ccc(CC(=O)NC(CCCCN)C(=O)NCCCN)cc1
• InChI: InChI=1S/C20H34N8O2/c1-14(23)27-28-19(24)16-8-6-15(7-9-16)13-18(29)26-17(5-2-3-10-21)20(30)25-12-4-11-22/h6-9,17H,2-5,10-13,21-22H2,1H3,(H2,23,27)(H2,24,28)(H,25,30)(H,26,29)
• InChIKey: ZRPVOWGCGCEIOL-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 187.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.55
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide?

The IUPAC name of 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide (CID 168960721) is 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide.

What is the SMILES notation for 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide?

The canonical SMILES for 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide is C/C(N)=N/N=C(\N)c1ccc(CC(=O)NC(CCCCN)C(=O)NCCCN)cc1.

What is the InChIKey of 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide?

The InChIKey is ZRPVOWGCGCEIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O2/c1-14(23)27-28-19(24)16-8-6-15(7-9-16)13-18(29)26-17(5-2-3-10-21)20(30)25-12-4-11-22/h6-9,17H,2-5,10-13,21-22H2,1H3,(H2,23,27)(H2,24,28)(H,25,30)(H,26,29).

What are the key properties of 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide?

6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide has a molecular weight of 418.55 g/mol, XLogP of -0.69, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[4-[(Z)-N'-[(Z)-1-aminoethylideneamino]carbamimidoyl]phenyl]acetyl]amino]-N-(3-aminopropyl)hexanamide is sourced from PubChem (CID 168960721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).