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

C34H28Cl2FN9O6 — CID 176689303

IUPAC2-[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
SMILESCOc1c(C(N)=O)ccc2c1nc(-c1ccc(Cl)cc1/C(N)=N/N)n2CCn1c(-c2c(F)cc(Cl)cc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C34H28Cl2FN9O6/c1-51-27-17(30(39)47)5-7-22-25(27)42-32(16-4-3-14(35)11-19(16)29(38)44-41)45(22)9-10-46-23-8-6-18(31(40)48)28(52-2)26(23)43-33(46)24-20(34(49)50)12-15(36)13-21(24)37/h3-8,11-13H,9-10,41H2,1-2H3,(H2,38,44)(H2,39,47)(H2,40,48)(H,49,50)
InChIKeyXZJVNIBJVFEBKM-UHFFFAOYSA-N
MW748.56 g/mol
LogP4.36
Rot. Bonds11

About 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

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 (PubChem CID 176689303) has the molecular formula C34H28Cl2FN9O6 and a molecular weight of 748.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176689303
Molecular FormulaC34H28Cl2FN9O6
Molecular Weight748.56 g/mol
Exact Mass747.15
IUPAC Name2-[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
SMILESCOc1c(C(N)=O)ccc2c1nc(-c1ccc(Cl)cc1/C(N)=N/N)n2CCn1c(-c2c(F)cc(Cl)cc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21
InChIInChI=1S/C34H28Cl2FN9O6/c1-51-27-17(30(39)47)5-7-22-25(27)42-32(16-4-3-14(35)11-19(16)29(38)44-41)45(22)9-10-46-23-8-6-18(31(40)48)28(52-2)26(23)43-33(46)24-20(34(49)50)12-15(36)13-21(24)37/h3-8,11-13H,9-10,41H2,1-2H3,(H2,38,44)(H2,39,47)(H2,40,48)(H,49,50)
InChIKeyXZJVNIBJVFEBKM-UHFFFAOYSA-N
XLogP4.36
TPSA241.98 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.56
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(C(N)=O)ccc2c1nc(-c1ccc(Cl)cc1/C(N)=N/N)n2CCn1c(-c2c(F)cc(Cl)cc2C(=O)O)nc2c(OC)c(C(N)=O)ccc21.
What is the InChIKey of 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?
The InChIKey is XZJVNIBJVFEBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2FN9O6/c1-51-27-17(30(39)47)5-7-22-25(27)42-32(16-4-3-14(35)11-19(16)29(38)44-41)45(22)9-10-46-23-8-6-18(31(40)48)28(52-2)26(23)43-33(46)24-20(34(49)50)12-15(36)13-21(24)37/h3-8,11-13H,9-10,41H2,1-2H3,(H2,38,44)(H2,39,47)(H2,40,48)(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 748.56 g/mol, XLogP of 4.36, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176689303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).