tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate

C31H39N5O6 — CID 54543014

IUPACtert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1nc2ccccc2n1C(=O)OC(C)(C)C)Cc1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C31H39N5O6/c1-29(2,3)40-26(37)34(18-24-32-20-14-10-12-16-22(20)35(24)27(38)41-30(4,5)6)19-25-33-21-15-11-13-17-23(21)36(25)28(39)42-31(7,8)9/h10-17H,18-19H2,1-9H3
InChIKeyZEOPIMOADXSGLH-UHFFFAOYSA-N
MW577.68 g/mol
LogP6.89
Rot. Bonds4

About tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate

tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate (PubChem CID 54543014) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate
PubChem CID54543014
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Nametert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1nc2ccccc2n1C(=O)OC(C)(C)C)Cc1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C31H39N5O6/c1-29(2,3)40-26(37)34(18-24-32-20-14-10-12-16-22(20)35(24)27(38)41-30(4,5)6)19-25-33-21-15-11-13-17-23(21)36(25)28(39)42-31(7,8)9/h10-17H,18-19H2,1-9H3
InChIKeyZEOPIMOADXSGLH-UHFFFAOYSA-N
XLogP6.89
TPSA117.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate (CID 54543014) is tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)N(Cc1nc2ccccc2n1C(=O)OC(C)(C)C)Cc1nc2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate?
The InChIKey is ZEOPIMOADXSGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-29(2,3)40-26(37)34(18-24-32-20-14-10-12-16-22(20)35(24)27(38)41-30(4,5)6)19-25-33-21-15-11-13-17-23(21)36(25)28(39)42-31(7,8)9/h10-17H,18-19H2,1-9H3.
What are the key properties of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate?
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate has a molecular weight of 577.68 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 54543014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).