methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate

C20H29N3O4 — CID 143091300

IUPACmethyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate
SMILESCCCC(C)(NC(=O)OC(C)(C)C)c1nc2ccc(C(=O)OC)cc2n1C
InChIInChI=1S/C20H29N3O4/c1-8-11-20(5,22-18(25)27-19(2,3)4)17-21-14-10-9-13(16(24)26-7)12-15(14)23(17)6/h9-10,12H,8,11H2,1-7H3,(H,22,25)
InChIKeyBPCRQNCOYSZCEL-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.90
Rot. Bonds5

About methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate

methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate (PubChem CID 143091300) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate
PubChem CID143091300
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namemethyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate
SMILESCCCC(C)(NC(=O)OC(C)(C)C)c1nc2ccc(C(=O)OC)cc2n1C
InChIInChI=1S/C20H29N3O4/c1-8-11-20(5,22-18(25)27-19(2,3)4)17-21-14-10-9-13(16(24)26-7)12-15(14)23(17)6/h9-10,12H,8,11H2,1-7H3,(H,22,25)
InChIKeyBPCRQNCOYSZCEL-UHFFFAOYSA-N
XLogP3.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
ethyl 3-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzimidazole-5-carboxylate
CID 58878844
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate
CID 67103508
methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 122212672
ethyl 3-methyl-2-propylbenzimidazole-5-carboxylate
CID 18681035
3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
CID 134560810
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
CID 162068541
methyl 2-(aminomethyl)-1-methylindole-6-carboxylate
CID 84786095
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323
methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
CID 135308475
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate (CID 143091300) is methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate is CCCC(C)(NC(=O)OC(C)(C)C)c1nc2ccc(C(=O)OC)cc2n1C.
What is the InChIKey of methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate?
The InChIKey is BPCRQNCOYSZCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-8-11-20(5,22-18(25)27-19(2,3)4)17-21-14-10-9-13(16(24)26-7)12-15(14)23(17)6/h9-10,12H,8,11H2,1-7H3,(H,22,25).
What are the key properties of methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate?
methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 143091300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).