tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

C107H112F4N14O15 — CID 158721578

About tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 158721578) has the molecular formula C107H112F4N14O15 and a molecular weight of 1910.15 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 158721578
• Molecular Formula: C107H112F4N14O15
• Molecular Weight: 1910.15 g/mol
• Exact Mass: 1908.84
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)OC(C)(C)C)=N5)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@H](NC(=O)OC)c4ccccc4)=N5)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C51H51F2N7O6.C46H50F2N6O5.C10H11NO4/c1-27(2)43(57-49(63)65-3)47(61)59-20-8-11-42(59)46-54-26-41(56-46)31-14-18-36-35-17-13-30(23-37(35)51(52,53)38(36)24-31)29-15-19-39-33(21-29)25-40(55-39)45-32-12-16-34(22-32)60(45)48(62)44(58-50(64)66-4)28-9-6-5-7-10-28;1-24(2)39(52-43(56)58-6)42(55)53-17-7-8-38(53)41-49-23-37(51-41)27-11-15-32-31-14-10-26(20-33(31)46(47,48)34(32)21-27)25-12-16-35-29(18-25)22-36(50-35)40-28-9-13-30(19-28)54(40)44(57)59-45(3,4)5;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-7,9-10,13-15,17-19,21,23-24,26-27,32,34,42-45H,8,11-12,16,20,22,25H2,1-4H3,(H,54,56)(H,57,63)(H,58,64);10-12,14-16,18,20-21,23-24,28,30,38-40H,7-9,13,17,19,22H2,1-6H3,(H,49,51)(H,52,56);2-6,8H,1H3,(H,11,14)(H,12,13)/t32-,34+,42-,43-,44+,45-;28-,30+,38-,39-,40-;8-/m001/s1
• InChIKey: IJZGBERMQFBUPC-CAVKHKLZSA-N
• XLogP: 19.51
• TPSA: 363.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1910.15
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 158721578) is tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)OC(C)(C)C)=N5)ccc2-3)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)[C@H](NC(=O)OC)c4ccccc4)=N5)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is IJZGBERMQFBUPC-CAVKHKLZSA-N. The full InChI is InChI=1S/C51H51F2N7O6.C46H50F2N6O5.C10H11NO4/c1-27(2)43(57-49(63)65-3)47(61)59-20-8-11-42(59)46-54-26-41(56-46)31-14-18-36-35-17-13-30(23-37(35)51(52,53)38(36)24-31)29-15-19-39-33(21-29)25-40(55-39)45-32-12-16-34(22-32)60(45)48(62)44(58-50(64)66-4)28-9-6-5-7-10-28;1-24(2)39(52-43(56)58-6)42(55)53-17-7-8-38(53)41-49-23-37(51-41)27-11-15-32-31-14-10-26(20-33(31)46(47,48)34(32)21-27)25-12-16-35-29(18-25)22-36(50-35)40-28-9-13-30(19-28)54(40)44(57)59-45(3,4)5;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-7,9-10,13-15,17-19,21,23-24,26-27,32,34,42-45H,8,11-12,16,20,22,25H2,1-4H3,(H,54,56)(H,57,63)(H,58,64);10-12,14-16,18,20-21,23-24,28,30,38-40H,7-9,13,17,19,22H2,1-6H3,(H,49,51)(H,52,56);2-6,8H,1H3,(H,11,14)(H,12,13)/t32-,34+,42-,43-,44+,45-;28-,30+,38-,39-,40-;8-/m001/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1910.15 g/mol, XLogP of 19.51, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 158721578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).