tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C117H142F3N19O13 — CID 159837224

About tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159837224) has the molecular formula C117H142F3N19O13 and a molecular weight of 2079.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159837224
• Molecular Formula: C117H142F3N19O13
• Molecular Weight: 2079.54 g/mol
• Exact Mass: 2078.10
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• 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(CCC(F)(F)F)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(C)=O)[nH]4)cc3)ccc1-2)C(C)C.C[C@@H](c1nc2c([nH]1)CCOc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc1-2)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H51F3N6O4.C38H45N7O4.C37H46N6O5/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;1-22(2)33(43-38(48)49-4)37(47)45-19-7-11-32(45)36-40-29-9-5-8-27-20-26(16-17-28(27)34(29)42-36)24-12-14-25(15-13-24)30-21-39-35(41-30)31-10-6-18-44(31)23(3)46;1-22(42(8)34(44)47-36(2,3)4)32-39-27-17-19-46-30-20-25(15-16-26(30)31(27)41-32)23-11-13-24(14-12-23)28-21-38-33(40-28)29-10-9-18-43(29)35(45)48-37(5,6)7/h14-19,24,32-33H,7-13,20-23H2,1-6H3,(H,46,49)(H,47,48);12-17,20-22,31-33H,5-11,18-19H2,1-4H3,(H,39,41)(H,40,42)(H,43,48);11-16,20-22,29H,9-10,17-19H2,1-8H3,(H,38,40)(H,39,41)/t32-,33-;31-,32-,33-;22-,29-/m000/s1
• InChIKey: NOFSNLWMVZNPTJ-PUCXXKORSA-N
• XLogP: 24.68
• TPSA: 378.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2079.54
LogP ≤ 5	24.68
H-Bond Donors ≤ 5	7
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-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159837224) is tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate 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(CCC(F)(F)F)[nH]1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(C)=O)[nH]4)cc3)ccc1-2)C(C)C.C[C@@H](c1nc2c([nH]1)CCOc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)ccc1-2)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NOFSNLWMVZNPTJ-PUCXXKORSA-N. The full InChI is InChI=1S/C42H51F3N6O4.C38H45N7O4.C37H46N6O5/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;1-22(2)33(43-38(48)49-4)37(47)45-19-7-11-32(45)36-40-29-9-5-8-27-20-26(16-17-28(27)34(29)42-36)24-12-14-25(15-13-24)30-21-39-35(41-30)31-10-6-18-44(31)23(3)46;1-22(42(8)34(44)47-36(2,3)4)32-39-27-17-19-46-30-20-25(15-16-26(30)31(27)41-32)23-11-13-24(14-12-23)28-21-38-33(40-28)29-10-9-18-43(29)35(45)48-37(5,6)7/h14-19,24,32-33H,7-13,20-23H2,1-6H3,(H,46,49)(H,47,48);12-17,20-22,31-33H,5-11,18-19H2,1-4H3,(H,39,41)(H,40,42)(H,43,48);11-16,20-22,29H,9-10,17-19H2,1-8H3,(H,38,40)(H,39,41)/t32-,33-;31-,32-,33-;22-,29-/m000/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2079.54 g/mol, XLogP of 24.68, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-imidazol-2-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;methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(2S)-1-acetylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159837224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).