tert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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

C105H110F4N16O15 — CID 158443559

IUPACtert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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
SMILESCOC(=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(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc2-3)[nH]1)C(C)C.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
InChIInChI=1S/C50H50F2N8O6.C45H49F2N7O5.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;1-25(2)38(52-42(56)58-6)41(55)53-19-7-9-36(53)39-49-24-35(51-39)29-16-18-31-30-17-15-28(21-32(30)45(46,47)33(31)22-29)26-11-13-27(14-12-26)34-23-48-40(50-34)37-10-8-20-54(37)43(57)59-44(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);11-18,21-25,36-38H,7-10,19-20H2,1-6H3,(H,48,50)(H,49,51)(H,52,56);2-6,8H,1H3,(H,11,14)(H,12,13)/t40-,41-,42-,43+;36-,37-,38-;8-/m001/s1
InChIKeyHDCNMZKKSKESHA-PTTZYENOSA-N
MW1912.12 g/mol
LogP19.60
Rot. Bonds22

About tert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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-[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]pyrrolidine-1-carboxylate;(2R)-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 158443559) has the molecular formula C105H110F4N16O15 and a molecular weight of 1912.12 g/mol. Its IUPAC name is tert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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 Nametert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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 CID158443559
Molecular FormulaC105H110F4N16O15
Molecular Weight1912.12 g/mol
Exact Mass1910.83
IUPAC Nametert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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
SMILESCOC(=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(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc2-3)[nH]1)C(C)C.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
InChIInChI=1S/C50H50F2N8O6.C45H49F2N7O5.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;1-25(2)38(52-42(56)58-6)41(55)53-19-7-9-36(53)39-49-24-35(51-39)29-16-18-31-30-17-15-28(21-32(30)45(46,47)33(31)22-29)26-11-13-27(14-12-26)34-23-48-40(50-34)37-10-8-20-54(37)43(57)59-44(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);11-18,21-25,36-38H,7-10,19-20H2,1-6H3,(H,48,50)(H,49,51)(H,52,56);2-6,8H,1H3,(H,11,14)(H,12,13)/t40-,41-,42-,43+;36-,37-,38-;8-/m001/s1
InChIKeyHDCNMZKKSKESHA-PTTZYENOSA-N
XLogP19.60
TPSA395.81 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001912.12
LogP ≤ 519.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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-[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]pyrrolidine-1-carboxylate;(2R)-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 158443559) is tert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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-[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]pyrrolidine-1-carboxylate;(2R)-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-[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]pyrrolidine-1-carboxylate;(2R)-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)N[C@@H](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)OC(C)(C)C)[nH]5)cc4)ccc2-3)[nH]1)C(C)C.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-[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]pyrrolidine-1-carboxylate;(2R)-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 HDCNMZKKSKESHA-PTTZYENOSA-N. The full InChI is InChI=1S/C50H50F2N8O6.C45H49F2N7O5.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;1-25(2)38(52-42(56)58-6)41(55)53-19-7-9-36(53)39-49-24-35(51-39)29-16-18-31-30-17-15-28(21-32(30)45(46,47)33(31)22-29)26-11-13-27(14-12-26)34-23-48-40(50-34)37-10-8-20-54(37)43(57)59-44(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);11-18,21-25,36-38H,7-10,19-20H2,1-6H3,(H,48,50)(H,49,51)(H,52,56);2-6,8H,1H3,(H,11,14)(H,12,13)/t40-,41-,42-,43+;36-,37-,38-;8-/m001/s1.
What are the key properties of tert-butyl (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]pyrrolidine-1-carboxylate;(2R)-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-[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]pyrrolidine-1-carboxylate;(2R)-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 1912.12 g/mol, XLogP of 19.60, 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-[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]pyrrolidine-1-carboxylate;(2R)-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 158443559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).