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

C36H48N6O6 — CID 166454510

IUPACtert-butyl 3-[[7-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazol-2-yl]carbamoyl]benzoate
SMILESCC(CCCCNC(=O)OC(C)(C)C)n1c(NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)nc2cccc(N3CCN(C4CC4)C3=O)c21
InChIInChI=1S/C36H48N6O6/c1-23(12-8-9-19-37-33(45)48-36(5,6)7)42-29-27(15-11-16-28(29)41-21-20-40(34(41)46)26-17-18-26)38-32(42)39-30(43)24-13-10-14-25(22-24)31(44)47-35(2,3)4/h10-11,13-16,22-23,26H,8-9,12,17-21H2,1-7H3,(H,37,45)(H,38,39,43)
InChIKeyHONHSFXXBGFXIQ-UHFFFAOYSA-N
MW660.82 g/mol
LogP6.90
Rot. Bonds11

About 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

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 (PubChem CID 166454510) has the molecular formula C36H48N6O6 and a molecular weight of 660.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[[7-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazol-2-yl]carbamoyl]benzoate
PubChem CID166454510
Molecular FormulaC36H48N6O6
Molecular Weight660.82 g/mol
Exact Mass660.36
IUPAC Nametert-butyl 3-[[7-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazol-2-yl]carbamoyl]benzoate
SMILESCC(CCCCNC(=O)OC(C)(C)C)n1c(NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)nc2cccc(N3CCN(C4CC4)C3=O)c21
InChIInChI=1S/C36H48N6O6/c1-23(12-8-9-19-37-33(45)48-36(5,6)7)42-29-27(15-11-16-28(29)41-21-20-40(34(41)46)26-17-18-26)38-32(42)39-30(43)24-13-10-14-25(22-24)31(44)47-35(2,3)4/h10-11,13-16,22-23,26H,8-9,12,17-21H2,1-7H3,(H,37,45)(H,38,39,43)
InChIKeyHONHSFXXBGFXIQ-UHFFFAOYSA-N
XLogP6.90
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[4-[4-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]butyl]carbamate
CID 166454390
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-7-ethynylbenzimidazol-1-yl)hexyl]carbamate
CID 166454293
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate
CID 166454492
methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454170
methyl 2-amino-6-bromo-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 175521000
methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 166454238
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate
CID 51217581
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]-4-methylpentyl]carbamate
CID 166454230
tert-butyl 1-cyclopropyl-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-6-carboxylate
CID 143018815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCCNC(=O)OC(C)(C)C)n1c(NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)nc2cccc(N3CCN(C4CC4)C3=O)c21.
What is the InChIKey of 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?
The InChIKey is HONHSFXXBGFXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O6/c1-23(12-8-9-19-37-33(45)48-36(5,6)7)42-29-27(15-11-16-28(29)41-21-20-40(34(41)46)26-17-18-26)38-32(42)39-30(43)24-13-10-14-25(22-24)31(44)47-35(2,3)4/h10-11,13-16,22-23,26H,8-9,12,17-21H2,1-7H3,(H,37,45)(H,38,39,43).
What are the key properties of 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?
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 has a molecular weight of 660.82 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166454510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).