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

C19H28N4O4 — CID 166454564

IUPACmethyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(N)n(CCCCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)27-18(25)21-10-6-5-7-11-23-15-12-13(16(24)26-4)8-9-14(15)22-17(23)20/h8-9,12H,5-7,10-11H2,1-4H3,(H2,20,22)(H,21,25)
InChIKeyGOKMRXDGFQCCSP-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.10
Rot. Bonds7

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

methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate (PubChem CID 166454564) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
PubChem CID166454564
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Namemethyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(N)n(CCCCCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)27-18(25)21-10-6-5-7-11-23-15-12-13(16(24)26-4)8-9-14(15)22-17(23)20/h8-9,12H,5-7,10-11H2,1-4H3,(H2,20,22)(H,21,25)
InChIKeyGOKMRXDGFQCCSP-UHFFFAOYSA-N
XLogP3.10
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[2-amino-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]pentyl]carbamate
CID 166454206
tert-butyl N-[2-[2-(2-aminobenzimidazol-1-yl)ethoxy]ethyl]carbamate
CID 166454289
methyl 2-amino-1-[4-(2-amino-5-carbamoylbenzimidazol-1-yl)butyl]benzimidazole-5-carboxylate;dihydrobromide
CID 140862551
methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454170
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
2-amino-3-propylbenzimidazole-5-carboxylic acid
CID 84786648
methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxoisoquinoline-7-carboxylate
CID 67282042
methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate
CID 143091300
methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
CID 146312405
3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
CID 134560810
3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid
CID 67236551

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate (CID 166454564) is methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(N)n(CCCCCNC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate?
The InChIKey is GOKMRXDGFQCCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)27-18(25)21-10-6-5-7-11-23-15-12-13(16(24)26-4)8-9-14(15)22-17(23)20/h8-9,12H,5-7,10-11H2,1-4H3,(H2,20,22)(H,21,25).
What are the key properties of methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate?
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166454564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).