tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate

C37H45N7O4S — CID 123683983

About tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 123683983) has the molecular formula C37H45N7O4S and a molecular weight of 683.88 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123683983
• Molecular Formula: C37H45N7O4S
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.33
• IUPAC Name: tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
• SMILES: CSC(c1nc2ccc(C#Cc3ccc(-c4n[nH]c(C5CCCN5C(=O)OC(C)(C)C)n4)cc3)cc2[nH]1)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H45N7O4S/c1-36(2,3)47-34(45)43-20-8-10-28(43)30(49-7)33-38-26-19-16-24(22-27(26)39-33)13-12-23-14-17-25(18-15-23)31-40-32(42-41-31)29-11-9-21-44(29)35(46)48-37(4,5)6/h14-19,22,28-30H,8-11,20-21H2,1-7H3,(H,38,39)(H,40,41,42)
• InChIKey: SBCALELIXOAXIL-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 129.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate (CID 123683983) is tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate is CSC(c1nc2ccc(C#Cc3ccc(-c4n[nH]c(C5CCCN5C(=O)OC(C)(C)C)n4)cc3)cc2[nH]1)C1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

The InChIKey is SBCALELIXOAXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O4S/c1-36(2,3)47-34(45)43-20-8-10-28(43)30(49-7)33-38-26-19-16-24(22-27(26)39-33)13-12-23-14-17-25(18-15-23)31-40-32(42-41-31)29-11-9-21-44(29)35(46)48-37(4,5)6/h14-19,22,28-30H,8-11,20-21H2,1-7H3,(H,38,39)(H,40,41,42).

What are the key properties of tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 683.88 g/mol, XLogP of 7.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-[2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-methylsulfanylmethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123683983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).