[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride

C51H65Cl2N7O7 — CID 161228885

About [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride

[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride (PubChem CID 161228885) has the molecular formula C51H65Cl2N7O7 and a molecular weight of 959.03 g/mol. Its IUPAC name is [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride.

Molecular Properties

• Compound Name: [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride
• PubChem CID: 161228885
• Molecular Formula: C51H65Cl2N7O7
• Molecular Weight: 959.03 g/mol
• Exact Mass: 957.43
• IUPAC Name: [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride
• SMILES: C=CC[C@H](NC(=O)[C@@H](CCC[NH+]=C(N)N)NC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)OCc1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C51H63N7O7.2ClH/c1-4-15-42(50(62)65-32-35-16-6-5-7-17-35)58-49(61)41(23-14-30-55-51(53)54)57-48(60)40(22-12-13-29-52)56-45(59)33-64-44-27-25-37-19-9-11-21-39(37)47(44)46-38-20-10-8-18-36(38)24-26-43(46)63-31-28-34(2)3;;/h4-11,16-21,24-27,34,40-42H,1,12-15,22-23,28-33,52H2,2-3H3,(H,56,59)(H,57,60)(H,58,61)(H4,53,54,55);2*1H/t40-,41-,42+;;/m1../s1
• InChIKey: ZKIVKVPWSFCIIF-KILLSJJASA-N
• XLogP: -2.21
• TPSA: 225.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.03
LogP ≤ 5	-2.21
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-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride?

The IUPAC name of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride (CID 161228885) is [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride.

What is the SMILES notation for [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride?

The canonical SMILES for [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride is C=CC[C@H](NC(=O)[C@@H](CCC[NH+]=C(N)N)NC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)OCc1ccccc1.[Cl-].[Cl-].

What is the InChIKey of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride?

The InChIKey is ZKIVKVPWSFCIIF-KILLSJJASA-N. The full InChI is InChI=1S/C51H63N7O7.2ClH/c1-4-15-42(50(62)65-32-35-16-6-5-7-17-35)58-49(61)41(23-14-30-55-51(53)54)57-48(60)40(22-12-13-29-52)56-45(59)33-64-44-27-25-37-19-9-11-21-39(37)47(44)46-38-20-10-8-18-36(38)24-26-43(46)63-31-28-34(2)3;;/h4-11,16-21,24-27,34,40-42H,1,12-15,22-23,28-33,52H2,2-3H3,(H,56,59)(H,57,60)(H,58,61)(H4,53,54,55);2*1H/t40-,41-,42+;;/m1../s1.

What are the key properties of [(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride?

[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride has a molecular weight of 959.03 g/mol, XLogP of -2.21, 26 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-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium dichloride is sourced from PubChem (CID 161228885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).