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

C32H42N4O7 — CID 166454449

IUPACmethyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(NC(=O)c3cccc(C(=O)OC(C)(C)C)c3)n(C(C)CCCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C32H42N4O7/c1-20(13-9-10-18-33-30(40)43-32(5,6)7)36-25-23(28(39)41-8)16-12-17-24(25)34-29(36)35-26(37)21-14-11-15-22(19-21)27(38)42-31(2,3)4/h11-12,14-17,19-20H,9-10,13,18H2,1-8H3,(H,33,40)(H,34,35,37)
InChIKeyBLEUPLGTEJPOMA-UHFFFAOYSA-N
MW594.71 g/mol
LogP6.29
Rot. Bonds10

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

methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate (PubChem CID 166454449) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate
PubChem CID166454449
Molecular FormulaC32H42N4O7
Molecular Weight594.71 g/mol
Exact Mass594.31
IUPAC Namemethyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(NC(=O)c3cccc(C(=O)OC(C)(C)C)c3)n(C(C)CCCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C32H42N4O7/c1-20(13-9-10-18-33-30(40)43-32(5,6)7)36-25-23(28(39)41-8)16-12-17-24(25)34-29(36)35-26(37)21-14-11-15-22(19-21)27(38)42-31(2,3)4/h11-12,14-17,19-20H,9-10,13,18H2,1-8H3,(H,33,40)(H,34,35,37)
InChIKeyBLEUPLGTEJPOMA-UHFFFAOYSA-N
XLogP6.29
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

tert-butyl 3-[[7-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454510
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate
CID 166454492
methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 166454238
methyl 2-amino-6-bromo-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 175521000
methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454170
tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate
CID 166454293
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate
CID 166454344
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]-4-methylpentyl]carbamate
CID 166454230
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate?
The IUPAC name of 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) is methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate is COC(=O)c1cccc2nc(NC(=O)c3cccc(C(=O)OC(C)(C)C)c3)n(C(C)CCCCNC(=O)OC(C)(C)C)c12.
What is the InChIKey of methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate?
The InChIKey is BLEUPLGTEJPOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O7/c1-20(13-9-10-18-33-30(40)43-32(5,6)7)36-25-23(28(39)41-8)16-12-17-24(25)34-29(36)35-26(37)21-14-11-15-22(19-21)27(38)42-31(2,3)4/h11-12,14-17,19-20H,9-10,13,18H2,1-8H3,(H,33,40)(H,34,35,37).
What are the key properties of methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate?
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate has a molecular weight of 594.71 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate is sourced from PubChem (CID 166454449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).