[5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate

C23H27N3O9 — CID 153334805

IUPAC[5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate
SMILESCNc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)OCC(OC(O)C(O)O)C(C)O
InChIInChI=1S/C23H27N3O9/c1-13(27)18(35-21(31)20(29)30)11-33-23(32)34-12-26-17-9-8-15(10-16(17)25-22(26)24-2)19(28)14-6-4-3-5-7-14/h3-10,13,18,20-21,27,29-31H,11-12H2,1-2H3,(H,24,25)
InChIKeyDNQFEMKWVPDKMX-UHFFFAOYSA-N
MW489.48 g/mol
LogP0.81
Rot. Bonds11

About [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate

[5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate (PubChem CID 153334805) has the molecular formula C23H27N3O9 and a molecular weight of 489.48 g/mol. Its IUPAC name is [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate.

Molecular Properties

Compound Name[5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate
PubChem CID153334805
Molecular FormulaC23H27N3O9
Molecular Weight489.48 g/mol
Exact Mass489.17
IUPAC Name[5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate
SMILESCNc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)OCC(OC(O)C(O)O)C(C)O
InChIInChI=1S/C23H27N3O9/c1-13(27)18(35-21(31)20(29)30)11-33-23(32)34-12-26-17-9-8-15(10-16(17)25-22(26)24-2)19(28)14-6-4-3-5-7-14/h3-10,13,18,20-21,27,29-31H,11-12H2,1-2H3,(H,24,25)
InChIKeyDNQFEMKWVPDKMX-UHFFFAOYSA-N
XLogP0.81
TPSA172.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate
CID 159570397
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl [(3S)-3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl carbonate
CID 174091269
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
2-(6-benzoyl-3-methyl-2-oxoquinoxalin-1-yl)-N-(benzylideneamino)acetamide
CID 23242066
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-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
methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
CID 15546115
3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 82359443
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272

Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate?
The IUPAC name of [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate (CID 153334805) is [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate.
What is the SMILES notation for [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate?
The canonical SMILES for [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate is CNc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)OCC(OC(O)C(O)O)C(C)O.
What is the InChIKey of [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate?
The InChIKey is DNQFEMKWVPDKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O9/c1-13(27)18(35-21(31)20(29)30)11-33-23(32)34-12-26-17-9-8-15(10-16(17)25-22(26)24-2)19(28)14-6-4-3-5-7-14/h3-10,13,18,20-21,27,29-31H,11-12H2,1-2H3,(H,24,25).
What are the key properties of [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate?
[5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate has a molecular weight of 489.48 g/mol, XLogP of 0.81, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-2-(methylamino)benzimidazol-1-yl]methyl [3-hydroxy-2-(1,2,2-trihydroxyethoxy)butyl] carbonate is sourced from PubChem (CID 153334805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).