[(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride

C56H66Cl2N6O7 — CID 159866330

About [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride

[(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride (PubChem CID 159866330) has the molecular formula C56H66Cl2N6O7 and a molecular weight of 1006.09 g/mol. Its IUPAC name is [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride.

Molecular Properties

• Compound Name: [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride
• PubChem CID: 159866330
• Molecular Formula: C56H66Cl2N6O7
• Molecular Weight: 1006.09 g/mol
• Exact Mass: 1004.44
• IUPAC Name: [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride
• SMILES: C=CC[C@H](NC(=O)[C@@H](CCC[NH+]=C(N)N)CC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1ccc2ccccc2c1-c1c(OCCCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C56H64N6O7.2ClH/c1-2-17-47(55(66)69-37-40-20-7-4-8-21-40)62-54(65)43(25-15-34-60-56(58)59)36-48(63)46(28-13-14-33-57)61-51(64)38-68-50-32-30-42-24-10-12-27-45(42)53(50)52-44-26-11-9-23-41(44)29-31-49(52)67-35-16-22-39-18-5-3-6-19-39;;/h2-12,18-21,23-24,26-27,29-32,43,46-47H,1,13-17,22,25,28,33-38,57H2,(H,61,64)(H,62,65)(H4,58,59,60);2*1H/t43-,46+,47-;;/m0../s1
• InChIKey: PBYYNVJGNMPTKG-CZMNYOKQSA-N
• XLogP: -0.53
• TPSA: 213.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.09
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	6
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 [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride?

The IUPAC name of [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride (CID 159866330) is [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride.

What is the SMILES notation for [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride?

The canonical SMILES for [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride is C=CC[C@H](NC(=O)[C@@H](CCC[NH+]=C(N)N)CC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1ccc2ccccc2c1-c1c(OCCCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1.[Cl-].[Cl-].

What is the InChIKey of [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride?

The InChIKey is PBYYNVJGNMPTKG-CZMNYOKQSA-N. The full InChI is InChI=1S/C56H64N6O7.2ClH/c1-2-17-47(55(66)69-37-40-20-7-4-8-21-40)62-54(65)43(25-15-34-60-56(58)59)36-48(63)46(28-13-14-33-57)61-51(64)38-68-50-32-30-42-24-10-12-27-45(42)53(50)52-44-26-11-9-23-41(44)29-31-49(52)67-35-16-22-39-18-5-3-6-19-39;;/h2-12,18-21,23-24,26-27,29-32,43,46-47H,1,13-17,22,25,28,33-38,57H2,(H,61,64)(H,62,65)(H4,58,59,60);2*1H/t43-,46+,47-;;/m0../s1.

What are the key properties of [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride?

[(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride has a molecular weight of 1006.09 g/mol, XLogP of -0.53, 28 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7R)-11-azaniumyl-6-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]carbamoyl]-7-[[2-[1-[2-(3-phenylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]undecyl]-(diaminomethylidene)azanium dichloride is sourced from PubChem (CID 159866330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).