tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C36H47N7O4 — CID 58226540

IUPACtert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILES[2H]N1C(c2ccc3nc(C4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)CCC1c1ccc2nc(C3CCCN3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C36H47N7O4/c1-35(2,3)46-33(44)42-17-7-9-29(42)31-38-25-13-11-21(19-27(25)40-31)23-15-16-24(37-23)22-12-14-26-28(20-22)41-32(39-26)30-10-8-18-43(30)34(45)47-36(4,5)6/h11-14,19-20,23-24,29-30,37H,7-10,15-18H2,1-6H3,(H,38,40)(H,39,41)/i/hD
InChIKeySHAWKTPACLMKHF-DYCDLGHISA-N
MW642.82 g/mol
LogP7.75
Rot. Bonds4

About tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58226540) has the molecular formula C36H47N7O4 and a molecular weight of 642.82 g/mol. Its IUPAC name is tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58226540
Molecular FormulaC36H47N7O4
Molecular Weight642.82 g/mol
Exact Mass642.38
IUPAC Nametert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILES[2H]N1C(c2ccc3nc(C4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)CCC1c1ccc2nc(C3CCCN3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C36H47N7O4/c1-35(2,3)46-33(44)42-17-7-9-29(42)31-38-25-13-11-21(19-27(25)40-31)23-15-16-24(37-23)22-12-14-26-28(20-22)41-32(39-26)30-10-8-18-43(30)34(45)47-36(4,5)6/h11-14,19-20,23-24,29-30,37H,7-10,15-18H2,1-6H3,(H,38,40)(H,39,41)/i/hD
InChIKeySHAWKTPACLMKHF-DYCDLGHISA-N
XLogP7.75
TPSA128.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58226540) is tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is [2H]N1C(c2ccc3nc(C4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)CCC1c1ccc2nc(C3CCCN3C(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SHAWKTPACLMKHF-DYCDLGHISA-N. The full InChI is InChI=1S/C36H47N7O4/c1-35(2,3)46-33(44)42-17-7-9-29(42)31-38-25-13-11-21(19-27(25)40-31)23-15-16-24(37-23)22-12-14-26-28(20-22)41-32(39-26)30-10-8-18-43(30)34(45)47-36(4,5)6/h11-14,19-20,23-24,29-30,37H,7-10,15-18H2,1-6H3,(H,38,40)(H,39,41)/i/hD.
What are the key properties of tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 642.82 g/mol, XLogP of 7.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[1-deuterio-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58226540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).