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

C107H116F2N16O15 — CID 158989647

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

tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 158989647) has the molecular formula C107H116F2N16O15 and a molecular weight of 1904.20 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 158989647
• Molecular Formula: C107H116F2N16O15
• Molecular Weight: 1904.20 g/mol
• Exact Mass: 1902.88
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc2-3)[nH]1)C(C)C.COC(=O)NC(C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C50H50F2N8O6.C47H55N7O5.C10H11NO4/c1-28(2)42(57-48(63)65-3)46(61)59-22-8-12-40(59)45-54-27-39(56-45)33-19-21-35-34-20-18-32(24-36(34)50(51,52)37(35)25-33)29-14-16-30(17-15-29)38-26-53-44(55-38)41-13-9-23-60(41)47(62)43(58-49(64)66-4)31-10-6-5-7-11-31;1-27(2)40(52-44(56)58-8)43(55)53-21-9-11-38(53)41-49-26-37(51-41)31-18-20-33-32-19-17-30(23-34(32)47(6,7)35(33)24-31)28-13-15-29(16-14-28)36-25-48-42(50-36)39-12-10-22-54(39)45(57)59-46(3,4)5;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-7,10-11,14-21,24-28,40-43H,8-9,12-13,22-23H2,1-4H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);13-20,23-27,38-40H,9-12,21-22H2,1-8H3,(H,48,50)(H,49,51)(H,52,56);2-6,8H,1H3,(H,11,14)(H,12,13)/t40-,41-,42-,43+;38-,39-,40?;/m00./s1
• InChIKey: JPZRDEKUFAVPPD-MRNLDSIFSA-N
• XLogP: 19.78
• TPSA: 395.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1904.20
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	9
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 (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 158989647) is tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc2-3)[nH]1)C(C)C.COC(=O)NC(C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)ccc2-3)[nH]1)C(C)C.

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

The InChIKey is JPZRDEKUFAVPPD-MRNLDSIFSA-N. The full InChI is InChI=1S/C50H50F2N8O6.C47H55N7O5.C10H11NO4/c1-28(2)42(57-48(63)65-3)46(61)59-22-8-12-40(59)45-54-27-39(56-45)33-19-21-35-34-20-18-32(24-36(34)50(51,52)37(35)25-33)29-14-16-30(17-15-29)38-26-53-44(55-38)41-13-9-23-60(41)47(62)43(58-49(64)66-4)31-10-6-5-7-11-31;1-27(2)40(52-44(56)58-8)43(55)53-21-9-11-38(53)41-49-26-37(51-41)31-18-20-33-32-19-17-30(23-34(32)47(6,7)35(33)24-31)28-13-15-29(16-14-28)36-25-48-42(50-36)39-12-10-22-54(39)45(57)59-46(3,4)5;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-7,10-11,14-21,24-28,40-43H,8-9,12-13,22-23H2,1-4H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);13-20,23-27,38-40H,9-12,21-22H2,1-8H3,(H,48,50)(H,49,51)(H,52,56);2-6,8H,1H3,(H,11,14)(H,12,13)/t40-,41-,42-,43+;38-,39-,40?;/m00./s1.

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

tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1904.20 g/mol, XLogP of 19.78, 22 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 158989647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).