methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate

C36H30Cl2N6O8 — CID 156790452

IUPACmethyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1-c1nc2c(OC)c(C(N)=O)ccc2n1CCn1c(-c2cc(Cl)ccc2C(=O)OC)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C36H30Cl2N6O8/c1-49-29-21(31(39)45)9-11-25-27(29)41-33(23-15-17(37)5-7-19(23)35(47)51-3)43(25)13-14-44-26-12-10-22(32(40)46)30(50-2)28(26)42-34(44)24-16-18(38)6-8-20(24)36(48)52-4/h5-12,15-16H,13-14H2,1-4H3,(H2,39,45)(H2,40,46)
InChIKeyKFWMBZXGLMFBDZ-UHFFFAOYSA-N
MW745.58 g/mol
LogP5.52
Rot. Bonds11

About methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate

methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate (PubChem CID 156790452) has the molecular formula C36H30Cl2N6O8 and a molecular weight of 745.58 g/mol. Its IUPAC name is methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate
PubChem CID156790452
Molecular FormulaC36H30Cl2N6O8
Molecular Weight745.58 g/mol
Exact Mass744.15
IUPAC Namemethyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1-c1nc2c(OC)c(C(N)=O)ccc2n1CCn1c(-c2cc(Cl)ccc2C(=O)OC)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C36H30Cl2N6O8/c1-49-29-21(31(39)45)9-11-25-27(29)41-33(23-15-17(37)5-7-19(23)35(47)51-3)43(25)13-14-44-26-12-10-22(32(40)46)30(50-2)28(26)42-34(44)24-16-18(38)6-8-20(24)36(48)52-4/h5-12,15-16H,13-14H2,1-4H3,(H2,39,45)(H2,40,46)
InChIKeyKFWMBZXGLMFBDZ-UHFFFAOYSA-N
XLogP5.52
TPSA192.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate with MolForge

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Related Compounds

1-[2-[5-carbamoyl-2-[4-chloro-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-4-methoxybenzimidazol-1-yl]ethyl]-2-[4-chloro-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-4-methoxybenzimidazole-5-carboxamide
CID 156790450
2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(3,4-dichlorophenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4,5-dichlorobenzoic acid
CID 167377546
2-[1-[2-[2-[2-[(Z)-C-aminocarbonohydrazonoyl]-4-chlorophenyl]-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]-5-chloro-3-fluorobenzoic acid
CID 176689303
5-bromo-2-[1-[2-[2-(4-bromo-2-carboxyphenyl)-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl]benzoic acid
CID 156516738
2-[2-[(Z)-C-aminocarbonohydrazonoyl]-6-chlorophenyl]-1-[2-[2-[2-[(Z)-C-aminocarbonohydrazonoyl]-6-chlorophenyl]-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazole-5-carboxamide
CID 166540614
[1-[2-[2-(3-bromo-2-methylbenzoyl)oxy-5-carbamoyl-4-methoxybenzimidazol-1-yl]ethyl]-5-carbamoyl-4-methoxybenzimidazol-2-yl] 3-bromo-2-methylbenzoate
CID 175814708
dimethyl 6,17-dicarbamoyl-36-chloro-5,18-dimethoxy-27,30-dioxa-3,10,13,20-tetrazaheptacyclo[29.2.2.122,26.02,10.04,9.013,21.014,19]hexatriaconta-1(33),2,4(9),5,7,14(19),15,17,20,22,24,26(36),31,34-tetradecaene-23,33-dicarboxylate
CID 171810780
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
4-chloro-2-methoxybenzamide
CID 19741766
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
4-(5-chloro-2-methoxycarbonylphenyl)-6-methylpyridine-3-carboxylic acid
CID 166163521
methyl 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
CID 1214892

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate?
The IUPAC name of methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate (CID 156790452) is methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1-c1nc2c(OC)c(C(N)=O)ccc2n1CCn1c(-c2cc(Cl)ccc2C(=O)OC)nc2c(OC)c(C(N)=O)ccc21.
What is the InChIKey of methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate?
The InChIKey is KFWMBZXGLMFBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N6O8/c1-49-29-21(31(39)45)9-11-25-27(29)41-33(23-15-17(37)5-7-19(23)35(47)51-3)43(25)13-14-44-26-12-10-22(32(40)46)30(50-2)28(26)42-34(44)24-16-18(38)6-8-20(24)36(48)52-4/h5-12,15-16H,13-14H2,1-4H3,(H2,39,45)(H2,40,46).
What are the key properties of methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate?
methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate has a molecular weight of 745.58 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-carbamoyl-1-[2-[5-carbamoyl-2-(5-chloro-2-methoxycarbonylphenyl)-4-methoxybenzimidazol-1-yl]ethyl]-4-methoxybenzimidazol-2-yl]-4-chlorobenzoate is sourced from PubChem (CID 156790452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).