tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate

C120H144F6N18O13 — CID 158125834

About tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate (PubChem CID 158125834) has the molecular formula C120H144F6N18O13 and a molecular weight of 2160.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate
• PubChem CID: 158125834
• Molecular Formula: C120H144F6N18O13
• Molecular Weight: 2160.57 g/mol
• Exact Mass: 2159.11
• IUPAC Name: tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)c(CC(F)(F)F)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)c(CCC(F)(F)F)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)[nH]1
• InChI: InChI=1S/C42H51F3N6O4.C41H49F3N6O4.C37H44N6O5/c1-40(2,3)54-38(52)50-22-8-12-32(50)36-47-31(20-21-42(43,44)45)34(48-36)26-16-14-25(15-17-26)27-18-19-29-28(24-27)10-7-11-30-35(29)49-37(46-30)33-13-9-23-51(33)39(53)55-41(4,5)6;1-39(2,3)53-37(51)49-20-8-12-31(49)35-45-29-11-7-10-27-22-26(18-19-28(27)34(29)48-35)24-14-16-25(17-15-24)33-30(23-41(42,43)44)46-36(47-33)32-13-9-21-50(32)38(52)54-40(4,5)6;1-36(2,3)47-34(44)42-17-7-9-28(42)32-38-20-26(39-32)23-13-11-22(12-14-23)24-15-16-25-30(19-24)46-21-27-31(25)41-33(40-27)29-10-8-18-43(29)35(45)48-37(4,5)6/h14-19,24,32-33H,7-13,20-23H2,1-6H3,(H,46,49)(H,47,48);14-19,22,31-32H,7-13,20-21,23H2,1-6H3,(H,45,48)(H,46,47);11-16,19-20,28-29H,7-10,17-18,21H2,1-6H3,(H,38,39)(H,40,41)/t32-,33-;31-,32-;28-,29-/m000/s1
• InChIKey: FSDUHHLVYJXSAY-ZMNXVVJZSA-N
• XLogP: 28.30
• TPSA: 358.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2160.57
LogP ≤ 5	28.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate (CID 158125834) is tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)c(CC(F)(F)F)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)c(CCC(F)(F)F)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)OCc3[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)nc3-4)cc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate?

The InChIKey is FSDUHHLVYJXSAY-ZMNXVVJZSA-N. The full InChI is InChI=1S/C42H51F3N6O4.C41H49F3N6O4.C37H44N6O5/c1-40(2,3)54-38(52)50-22-8-12-32(50)36-47-31(20-21-42(43,44)45)34(48-36)26-16-14-25(15-17-26)27-18-19-29-28(24-27)10-7-11-30-35(29)49-37(46-30)33-13-9-23-51(33)39(53)55-41(4,5)6;1-39(2,3)53-37(51)49-20-8-12-31(49)35-45-29-11-7-10-27-22-26(18-19-28(27)34(29)48-35)24-14-16-25(17-15-24)33-30(23-41(42,43)44)46-36(47-33)32-13-9-21-50(32)38(52)54-40(4,5)6;1-36(2,3)47-34(44)42-17-7-9-28(42)32-38-20-26(39-32)23-13-11-22(12-14-23)24-15-16-25-30(19-24)46-21-27-31(25)41-33(40-27)29-10-8-18-43(29)35(45)48-37(4,5)6/h14-19,24,32-33H,7-13,20-23H2,1-6H3,(H,46,49)(H,47,48);14-19,22,31-32H,7-13,20-21,23H2,1-6H3,(H,45,48)(H,46,47);11-16,19-20,28-29H,7-10,17-18,21H2,1-6H3,(H,38,39)(H,40,41)/t32-,33-;31-,32-;28-,29-/m000/s1.

What are the key properties of tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 2160.57 g/mol, XLogP of 28.30, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,4-dihydrochromeno[3,4-d]imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(2,2,2-trifluoroethyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[12-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158125834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).