[1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium

C46H70N8O8+2 — CID 163717982

About [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium

[1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium (PubChem CID 163717982) has the molecular formula C46H70N8O8+2 and a molecular weight of 863.11 g/mol. Its IUPAC name is [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium.

Molecular Properties

• Compound Name: [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium
• PubChem CID: 163717982
• Molecular Formula: C46H70N8O8+2
• Molecular Weight: 863.11 g/mol
• Exact Mass: 862.53
• IUPAC Name: [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium
• SMILES: CCCCC(NC(=O)N(CC(CC)OC(=O)N1CCc2ccccc2C1)C(=O)C(NC(=O)C(NC(=O)CCCCC(=[NH2+])[NH3+])C(C)C)C(C)C)C(=O)C(=O)NC(C)c1ccccc1
• InChI: InChI=1S/C46H68N8O8/c1-8-10-22-36(41(56)43(58)49-31(7)32-18-12-11-13-19-32)50-45(60)54(28-35(9-2)62-46(61)53-26-25-33-20-14-15-21-34(33)27-53)44(59)40(30(5)6)52-42(57)39(29(3)4)51-38(55)24-17-16-23-37(47)48/h11-15,18-21,29-31,35-36,39-40H,8-10,16-17,22-28H2,1-7H3,(H3,47,48)(H,49,58)(H,50,60)(H,51,55)(H,52,57)/p+2
• InChIKey: KPAGBRDDOCJZFH-UHFFFAOYSA-P
• XLogP: 2.74
• TPSA: 236.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.11
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium?

The IUPAC name of [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium (CID 163717982) is [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium.

What is the SMILES notation for [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium?

The canonical SMILES for [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium is CCCCC(NC(=O)N(CC(CC)OC(=O)N1CCc2ccccc2C1)C(=O)C(NC(=O)C(NC(=O)CCCCC(=[NH2+])[NH3+])C(C)C)C(C)C)C(=O)C(=O)NC(C)c1ccccc1.

What is the InChIKey of [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium?

The InChIKey is KPAGBRDDOCJZFH-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H68N8O8/c1-8-10-22-36(41(56)43(58)49-31(7)32-18-12-11-13-19-32)50-45(60)54(28-35(9-2)62-46(61)53-26-25-33-20-14-15-21-34(33)27-53)44(59)40(30(5)6)52-42(57)39(29(3)4)51-38(55)24-17-16-23-37(47)48/h11-15,18-21,29-31,35-36,39-40H,8-10,16-17,22-28H2,1-7H3,(H3,47,48)(H,49,58)(H,50,60)(H,51,55)(H,52,57)/p+2.

What are the key properties of [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium?

[1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium has a molecular weight of 863.11 g/mol, XLogP of 2.74, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-azaniumyl-6-[[1-[[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)butyl-[[1,2-dioxo-1-(1-phenylethylamino)heptan-3-yl]carbamoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexylidene]azanium is sourced from PubChem (CID 163717982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).