tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C37H46N6O4 — CID 25229877

About tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 25229877) has the molecular formula C37H46N6O4 and a molecular weight of 638.81 g/mol. Its IUPAC name is tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 25229877
• Molecular Formula: C37H46N6O4
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.36
• IUPAC Name: tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1[nH]c(C2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
• InChI: InChI=1S/C37H46N6O4/c1-23-31(41-33(39-23)30-11-9-21-43(30)35(45)47-37(5,6)7)27-18-14-25(15-19-27)24-12-16-26(17-13-24)28-22-38-32(40-28)29-10-8-20-42(29)34(44)46-36(2,3)4/h12-19,22,29-30H,8-11,20-21H2,1-7H3,(H,38,40)(H,39,41)
• InChIKey: RCEVUUBDSSQRPX-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 25229877) is tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is Cc1[nH]c(C2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.

What is the InChIKey of tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is RCEVUUBDSSQRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O4/c1-23-31(41-33(39-23)30-11-9-21-43(30)35(45)47-37(5,6)7)27-18-14-25(15-19-27)24-12-16-26(17-13-24)28-22-38-32(40-28)29-10-8-20-42(29)34(44)46-36(2,3)4/h12-19,22,29-30H,8-11,20-21H2,1-7H3,(H,38,40)(H,39,41).

What are the key properties of tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 638.81 g/mol, XLogP of 8.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25229877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).