tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C35H43N7O6 — CID 87434008

About tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 87434008) has the molecular formula C35H43N7O6 and a molecular weight of 657.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 87434008
• Molecular Formula: C35H43N7O6
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.33
• IUPAC Name: tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(N(CC=O)C(=O)c3cccc4[nH]c(C5CCCN5C(=O)OC(C)(C)C)nc34)cc2[nH]1
• InChI: InChI=1S/C35H43N7O6/c1-34(2,3)47-32(45)41-16-8-12-26(41)29-36-23-15-14-21(20-25(23)38-29)40(18-19-43)31(44)22-10-7-11-24-28(22)39-30(37-24)27-13-9-17-42(27)33(46)48-35(4,5)6/h7,10-11,14-15,19-20,26-27H,8-9,12-13,16-18H2,1-6H3,(H,36,38)(H,37,39)
• InChIKey: ADTHYFGWTSYGDT-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 153.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 87434008) is tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(N(CC=O)C(=O)c3cccc4[nH]c(C5CCCN5C(=O)OC(C)(C)C)nc34)cc2[nH]1.

What is the InChIKey of tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is ADTHYFGWTSYGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O6/c1-34(2,3)47-32(45)41-16-8-12-26(41)29-36-23-15-14-21(20-25(23)38-29)40(18-19-43)31(44)22-10-7-11-24-28(22)39-30(37-24)27-13-9-17-42(27)33(46)48-35(4,5)6/h7,10-11,14-15,19-20,26-27H,8-9,12-13,16-18H2,1-6H3,(H,36,38)(H,37,39).

What are the key properties of tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 657.77 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2-oxoethyl)carbamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87434008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).