3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid

C23H19N5O6 — CID 10276395

IUPAC3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H19N5O6/c1-33-23(32)28-21-26-18-10-9-17(12-19(18)27-21)34-16-7-5-14(6-8-16)24-22(31)25-15-4-2-3-13(11-15)20(29)30/h2-12H,1H3,(H,29,30)(H2,24,25,31)(H2,26,27,28,32)
InChIKeyGUDLICATRRESCW-UHFFFAOYSA-N
MW461.43 g/mol
LogP4.88
Rot. Bonds6

About 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid

3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid (PubChem CID 10276395) has the molecular formula C23H19N5O6 and a molecular weight of 461.43 g/mol. Its IUPAC name is 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid
PubChem CID10276395
Molecular FormulaC23H19N5O6
Molecular Weight461.43 g/mol
Exact Mass461.13
IUPAC Name3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid
SMILESCOC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3)cc2[nH]1
InChIInChI=1S/C23H19N5O6/c1-33-23(32)28-21-26-18-10-9-17(12-19(18)27-21)34-16-7-5-14(6-8-16)24-22(31)25-15-4-2-3-13(11-15)20(29)30/h2-12H,1H3,(H,29,30)(H2,24,25,31)(H2,26,27,28,32)
InChIKeyGUDLICATRRESCW-UHFFFAOYSA-N
XLogP4.88
TPSA154.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-Hydroxypropyl)-2-[(3-Nitrobenzoyl)amino]-1h-Benzimidazol-5-Yl Pivalate
CID 11987888
Methyl (5-{4-[({[2-Fluoro-5-(Trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-1h-Benzimidazol-2-Yl)carbamate
CID 9935852
Benzimidazole-urea, 46
CID 10141033
methyl N-[6-(4-{[(3-ethylphenyl)carbamoyl]amino}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 10160775
methyl N-[6-(4-{[(2,5-difluorophenyl)carbamoyl]amino}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 10161259
Benzimidazole-urea, 16
CID 10184615
Benzimidazole-urea, 38
CID 10186182
Benzimidazole-urea, 39
CID 10186183
2-amino-5-(4-((2-fluoro-5-(trifluoromethyl)phenyl)aminocarbonylamino)phenoxy)-1H-benzimidazole
CID 10275349
Benzimidazole-urea, 30
CID 10300768
Benzimidazole-urea, 47
CID 17755232
Benzimidazole-thiourea, 27
CID 17755642

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid (CID 10276395) is 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid is COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3)cc2[nH]1.
What is the InChIKey of 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid?
The InChIKey is GUDLICATRRESCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6/c1-33-23(32)28-21-26-18-10-9-17(12-19(18)27-21)34-16-7-5-14(6-8-16)24-22(31)25-15-4-2-3-13(11-15)20(29)30/h2-12H,1H3,(H,29,30)(H2,24,25,31)(H2,26,27,28,32).
What are the key properties of 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid?
3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid has a molecular weight of 461.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 10276395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).