sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate

C22H23N3NaO10P — CID 159570397

IUPACsodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate
SMILESCOC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)([O-])OCOC(=O)OC(C)C.[Na+]
InChIInChI=1S/C22H24N3O10P.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;/h4-11,14H,12-13H2,1-3H3,(H,29,30)(H,23,24,27);/q;+1/p-1
InChIKeyJZISKMSVJFGUAA-UHFFFAOYSA-M
MW543.40 g/mol
LogP0.43
Rot. Bonds10

About sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate

sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate (PubChem CID 159570397) has the molecular formula C22H23N3NaO10P and a molecular weight of 543.40 g/mol. Its IUPAC name is sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate.

Molecular Properties

Compound Namesodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate
PubChem CID159570397
Molecular FormulaC22H23N3NaO10P
Molecular Weight543.40 g/mol
Exact Mass543.10
IUPAC Namesodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate
SMILESCOC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)([O-])OCOC(=O)OC(C)C.[Na+]
InChIInChI=1S/C22H24N3O10P.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;/h4-11,14H,12-13H2,1-3H3,(H,29,30)(H,23,24,27);/q;+1/p-1
InChIKeyJZISKMSVJFGUAA-UHFFFAOYSA-M
XLogP0.43
TPSA167.34 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.40
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 1-propan-2-yloxycarbonyloxyethyl phosphate;1-chloroethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
CID 159409600
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
CID 156564990
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[(2-amino-4-methylpentanoyl)amino]acetate;hydrochloride
CID 156564989
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetate;hydrochloride
CID 156564987
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate
CID 174091269
[5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate
CID 153334805
5-O-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl] 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;1-O-tert-butyl 5-O-(chloromethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CID 160605641
tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
CID 162116884
methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
CID 24805408
1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
CID 155083666
N-[2-acetamido-1-[(4Z,6Z)-nona-4,6-dienyl]benzimidazol-5-yl]benzamide
CID 143094426

Frequently Asked Questions

What is the IUPAC name of sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate?
The IUPAC name of sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate (CID 159570397) is sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate.
What is the SMILES notation for sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate?
The canonical SMILES for sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate is 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?
The InChIKey is JZISKMSVJFGUAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N3O10P.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;/h4-11,14H,12-13H2,1-3H3,(H,29,30)(H,23,24,27);/q;+1/p-1.
What are the key properties of sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate?
sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate has a molecular weight of 543.40 g/mol, XLogP of 0.43, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 159570397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).