methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate

C20H29BrN4O4 — CID 166454238

IUPACmethyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2nc(N)n([C@@H](C)CCCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H29BrN4O4/c1-12(8-6-7-9-23-19(27)29-20(2,3)4)25-16-14(17(26)28-5)10-13(21)11-15(16)24-18(25)22/h10-12H,6-9H2,1-5H3,(H2,22,24)(H,23,27)/t12-/m0/s1
InChIKeyCZQIASANVOSXLN-LBPRGKRZSA-N
MW469.38 g/mol
LogP4.42
Rot. Bonds7

About methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate

methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate (PubChem CID 166454238) has the molecular formula C20H29BrN4O4 and a molecular weight of 469.38 g/mol. Its IUPAC name is methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
PubChem CID166454238
Molecular FormulaC20H29BrN4O4
Molecular Weight469.38 g/mol
Exact Mass468.14
IUPAC Namemethyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2nc(N)n([C@@H](C)CCCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H29BrN4O4/c1-12(8-6-7-9-23-19(27)29-20(2,3)4)25-16-14(17(26)28-5)10-13(21)11-15(16)24-18(25)22/h10-12H,6-9H2,1-5H3,(H2,22,24)(H,23,27)/t12-/m0/s1
InChIKeyCZQIASANVOSXLN-LBPRGKRZSA-N
XLogP4.42
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-amino-6-bromo-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 175521000
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate
CID 166454492
tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate
CID 166454293
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate
CID 166454449
tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate
CID 166454344
tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate
CID 175520983
methyl 5-bromo-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-nitrobenzoate
CID 171118409
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
CID 107873195
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
methyl 2-amino-4-methoxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 164580250
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]-4-methylpentyl]carbamate
CID 166454230

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate (CID 166454238) is methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate is COC(=O)c1cc(Br)cc2nc(N)n([C@@H](C)CCCCNC(=O)OC(C)(C)C)c12.
What is the InChIKey of methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate?
The InChIKey is CZQIASANVOSXLN-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H29BrN4O4/c1-12(8-6-7-9-23-19(27)29-20(2,3)4)25-16-14(17(26)28-5)10-13(21)11-15(16)24-18(25)22/h10-12H,6-9H2,1-5H3,(H2,22,24)(H,23,27)/t12-/m0/s1.
What are the key properties of methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate?
methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate is sourced from PubChem (CID 166454238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).