[2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H85N8O11P — CID 73335956

About [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 73335956) has the molecular formula C56H85N8O11P and a molecular weight of 1077.31 g/mol. Its IUPAC name is [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 73335956
• Molecular Formula: C56H85N8O11P
• Molecular Weight: 1077.31 g/mol
• Exact Mass: 1076.61
• IUPAC Name: [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCC)cc1)n2C)c1ccccn1)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C56H85N8O11P/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-52(65)72-41-44(43-75-76(69,70)74-38-36-64(4,5)6)42-73-53(66)33-35-63(50-25-23-24-34-58-50)55(67)46-29-32-49-48(39-46)60-51(62(49)3)40-59-47-30-27-45(28-31-47)54(57)61-56(68)71-37-10-8-2/h23-25,27-32,34,39,44H,7-22,26,33,35-38,40-43H2,1-6H3,(H3-,57,59,61,68,69,70)
• InChIKey: VSJFWQOXXWCTES-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 238.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.31
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 73335956) is [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCC)cc1)n2C)c1ccccn1)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VSJFWQOXXWCTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H85N8O11P/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-26-52(65)72-41-44(43-75-76(69,70)74-38-36-64(4,5)6)42-73-53(66)33-35-63(50-25-23-24-34-58-50)55(67)46-29-32-49-48(39-46)60-51(62(49)3)40-59-47-30-27-45(28-31-47)54(57)61-56(68)71-37-10-8-2/h23-25,27-32,34,39,44H,7-22,26,33,35-38,40-43H2,1-6H3,(H3-,57,59,61,68,69,70).

What are the key properties of [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1077.31 g/mol, XLogP of 10.04, 38 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[2-[[4-[(Z)-N'-butoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxymethyl]-3-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 73335956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).