sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate

C44H48ClN6NaO20P2 — CID 161402652

About sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate

sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate (PubChem CID 161402652) has the molecular formula C44H48ClN6NaO20P2 and a molecular weight of 1101.28 g/mol. Its IUPAC name is sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
• PubChem CID: 161402652
• Molecular Formula: C44H48ClN6NaO20P2
• Molecular Weight: 1101.28 g/mol
• Exact Mass: 1100.20
• IUPAC Name: sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
• SMILES: CC(C)OC(=O)OCCl.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)(O)O.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)([O-])OCOC(=O)OC(C)C.[Na+]
• InChI: InChI=1S/C22H24N3O10P.C17H16N3O7P.C5H9ClO3.Na/c1-14(2)35-22(28)32-13-34-36(29,30)33-12-25-18-10-9-16(19(26)15-7-5-4-6-8-15)11-17(18)23-20(25)24-21(27)31-3;1-26-17(22)19-16-18-13-9-12(15(21)11-5-3-2-4-6-11)7-8-14(13)20(16)10-27-28(23,24)25;1-4(2)9-5(7)8-3-6;/h4-11,14H,12-13H2,1-3H3,(H,29,30)(H,23,24,27);2-9H,10H2,1H3,(H,18,19,22)(H2,23,24,25);4H,3H2,1-2H3;/q;;;+1/p-1
• InChIKey: JOLINQYKYWGCTN-UHFFFAOYSA-M
• XLogP: 4.68
• TPSA: 342.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.28
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate?

The IUPAC name of sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate (CID 161402652) is sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate.

What is the SMILES notation for sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate?

The canonical SMILES for sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate is CC(C)OC(=O)OCCl.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)(O)O.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)([O-])OCOC(=O)OC(C)C.[Na+].

What is the InChIKey of sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate?

The InChIKey is JOLINQYKYWGCTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N3O10P.C17H16N3O7P.C5H9ClO3.Na/c1-14(2)35-22(28)32-13-34-36(29,30)33-12-25-18-10-9-16(19(26)15-7-5-4-6-8-15)11-17(18)23-20(25)24-21(27)31-3;1-26-17(22)19-16-18-13-9-12(15(21)11-5-3-2-4-6-11)7-8-14(13)20(16)10-27-28(23,24)25;1-4(2)9-5(7)8-3-6;/h4-11,14H,12-13H2,1-3H3,(H,29,30)(H,23,24,27);2-9H,10H2,1H3,(H,18,19,22)(H2,23,24,25);4H,3H2,1-2H3;/q;;;+1/p-1.

What are the key properties of sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate?

sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate has a molecular weight of 1101.28 g/mol, XLogP of 4.68, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate is sourced from PubChem (CID 161402652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).