[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium

C50H63N7O7+2 — CID 135985647

About [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium

[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 135985647) has the molecular formula C50H63N7O7+2 and a molecular weight of 874.10 g/mol. Its IUPAC name is [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
• PubChem CID: 135985647
• Molecular Formula: C50H63N7O7+2
• Molecular Weight: 874.10 g/mol
• Exact Mass: 873.48
• IUPAC Name: [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
• SMILES: C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12
• InChI: InChI=1S/C50H61N7O7/c1-4-29-62-42-25-23-35-17-8-10-19-37(35)45(42)46-38-20-11-9-18-36(38)24-26-43(46)63-32-44(58)55-39(21-12-13-27-51)47(59)56-40(22-14-28-54-50(52)53)48(60)57-41(30-33(2)3)49(61)64-31-34-15-6-5-7-16-34/h4-11,15-20,23-26,33,39-41H,1,12-14,21-22,27-32,51H2,2-3H3,(H,55,58)(H,56,59)(H,57,60)(H4,52,53,54)/p+2/t39-,40-,41+/m1/s1
• InChIKey: HDMOJJOJKUQLIL-AXEMHBPCSA-P
• XLogP: 3.39
• TPSA: 225.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.10
LogP ≤ 5	3.39
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?

The IUPAC name of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium (CID 135985647) is [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium is C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.

What is the InChIKey of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?

The InChIKey is HDMOJJOJKUQLIL-AXEMHBPCSA-P. The full InChI is InChI=1S/C50H61N7O7/c1-4-29-62-42-25-23-35-17-8-10-19-37(35)45(42)46-38-20-11-9-18-36(38)24-26-43(46)63-32-44(58)55-39(21-12-13-27-51)47(59)56-40(22-14-28-54-50(52)53)48(60)57-41(30-33(2)3)49(61)64-31-34-15-6-5-7-16-34/h4-11,15-20,23-26,33,39-41H,1,12-14,21-22,27-32,51H2,2-3H3,(H,55,58)(H,56,59)(H,57,60)(H4,52,53,54)/p+2/t39-,40-,41+/m1/s1.

What are the key properties of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?

[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 874.10 g/mol, XLogP of 3.39, 25 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 135985647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).