6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate

C39H47N3O6PS2- — CID 140741487

About 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate

6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate (PubChem CID 140741487) has the molecular formula C39H47N3O6PS2- and a molecular weight of 748.93 g/mol. Its IUPAC name is 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate.

Molecular Properties

• Compound Name: 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate
• PubChem CID: 140741487
• Molecular Formula: C39H47N3O6PS2-
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.26
• IUPAC Name: 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate
• SMILES: CC(SSCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)c1ccc(C(=O)NCCCCCCOP(=O)([O-])C(C)C)cc1
• InChI: InChI=1S/C39H48N3O6PS2/c1-29(2)49(46,47)48-26-11-5-4-10-24-41-39(45)34-20-16-31(17-21-34)30(3)51-50-27-25-40-37(43)22-23-38(44)42-28-35-14-7-6-12-32(35)18-19-33-13-8-9-15-36(33)42/h6-9,12-17,20-21,29-30H,4-5,10-11,22-28H2,1-3H3,(H,40,43)(H,41,45)(H,46,47)/p-1
• InChIKey: RPDROLAFXVUNFW-UHFFFAOYSA-M
• XLogP: 7.24
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate?

The IUPAC name of 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate (CID 140741487) is 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate.

What is the SMILES notation for 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate?

The canonical SMILES for 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate is CC(SSCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)c1ccc(C(=O)NCCCCCCOP(=O)([O-])C(C)C)cc1.

What is the InChIKey of 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate?

The InChIKey is RPDROLAFXVUNFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H48N3O6PS2/c1-29(2)49(46,47)48-26-11-5-4-10-24-41-39(45)34-20-16-31(17-21-34)30(3)51-50-27-25-40-37(43)22-23-38(44)42-28-35-14-7-6-12-32(35)18-19-33-13-8-9-15-36(33)42/h6-9,12-17,20-21,29-30H,4-5,10-11,22-28H2,1-3H3,(H,40,43)(H,41,45)(H,46,47)/p-1.

What are the key properties of 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate?

6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate has a molecular weight of 748.93 g/mol, XLogP of 7.24, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate is sourced from PubChem (CID 140741487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).