methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate

C27H31N5O5 — CID 44588847

IUPACmethyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIInChI=1S/C27H31N5O5/c1-31(25(35)18-6-4-3-5-7-18)20-12-13-22-21(16-20)29-27(32(22)15-14-23(28)33)30-24(34)17-8-10-19(11-9-17)26(36)37-2/h8-13,16,18H,3-7,14-15H2,1-2H3,(H2,28,33)(H,29,30,34)
InChIKeyIFVWDHKLGUUAPU-UHFFFAOYSA-N
MW505.58 g/mol
LogP3.49
Rot. Bonds8

About methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate

methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate (PubChem CID 44588847) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate
PubChem CID44588847
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Namemethyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIInChI=1S/C27H31N5O5/c1-31(25(35)18-6-4-3-5-7-18)20-12-13-22-21(16-20)29-27(32(22)15-14-23(28)33)30-24(34)17-8-10-19(11-9-17)26(36)37-2/h8-13,16,18H,3-7,14-15H2,1-2H3,(H2,28,33)(H,29,30,34)
InChIKeyIFVWDHKLGUUAPU-UHFFFAOYSA-N
XLogP3.49
TPSA136.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate (CID 44588847) is methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1.
What is the InChIKey of methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate?
The InChIKey is IFVWDHKLGUUAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-31(25(35)18-6-4-3-5-7-18)20-12-13-22-21(16-20)29-27(32(22)15-14-23(28)33)30-24(34)17-8-10-19(11-9-17)26(36)37-2/h8-13,16,18H,3-7,14-15H2,1-2H3,(H2,28,33)(H,29,30,34).
What are the key properties of methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate?
methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate has a molecular weight of 505.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 44588847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).