[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C108H112F4N16O17 — CID 160719657

About [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 160719657) has the molecular formula C108H112F4N16O17 and a molecular weight of 1982.17 g/mol. Its IUPAC name is [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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: [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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: 160719657
• Molecular Formula: C108H112F4N16O17
• Molecular Weight: 1982.17 g/mol
• Exact Mass: 1980.83
• IUPAC Name: [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)O)C6CCOCC6)[nH]5)ccc3-4)cc2)[nH]1.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)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)ccc2-3)[nH]1)C1CCOCC1
• InChI: InChI=1S/C52H52F2N8O7.C46H49F2N7O6.C10H11NO4/c1-67-50(65)59-44(32-8-4-3-5-9-32)48(63)61-22-6-10-42(61)46-55-28-40(57-46)31-14-12-30(13-15-31)34-16-18-36-37-19-17-35(27-39(37)52(53,54)38(36)26-34)41-29-56-47(58-41)43-11-7-23-62(43)49(64)45(60-51(66)68-2)33-20-24-69-25-21-33;1-45(2,3)61-44(59)55-19-5-7-38(55)41-49-24-35(51-41)27-10-8-26(9-11-27)29-12-14-31-32-15-13-30(23-34(32)46(47,48)33(31)22-29)36-25-50-40(52-36)37-6-4-18-54(37)42(56)39(53-43(57)58)28-16-20-60-21-17-28;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h3-5,8-9,12-19,26-29,33,42-45H,6-7,10-11,20-25H2,1-2H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66);8-15,22-25,28,37-39,53H,4-7,16-21H2,1-3H3,(H,49,51)(H,50,52)(H,57,58);2-6,8H,1H3,(H,11,14)(H,12,13)/t42-,43-,44+,45-;37-,38-,39?;8-/m001/s1
• InChIKey: RSXXGSDXGYTKQZ-PUWHNTDKSA-N
• XLogP: 19.05
• TPSA: 425.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.17
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	10
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 [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 160719657) is [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)O)C6CCOCC6)[nH]5)ccc3-4)cc2)[nH]1.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)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)ccc2-3)[nH]1)C1CCOCC1.

What is the InChIKey of [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 RSXXGSDXGYTKQZ-PUWHNTDKSA-N. The full InChI is InChI=1S/C52H52F2N8O7.C46H49F2N7O6.C10H11NO4/c1-67-50(65)59-44(32-8-4-3-5-9-32)48(63)61-22-6-10-42(61)46-55-28-40(57-46)31-14-12-30(13-15-31)34-16-18-36-37-19-17-35(27-39(37)52(53,54)38(36)26-34)41-29-56-47(58-41)43-11-7-23-62(43)49(64)45(60-51(66)68-2)33-20-24-69-25-21-33;1-45(2,3)61-44(59)55-19-5-7-38(55)41-49-24-35(51-41)27-10-8-26(9-11-27)29-12-14-31-32-15-13-30(23-34(32)46(47,48)33(31)22-29)36-25-50-40(52-36)37-6-4-18-54(37)42(56)39(53-43(57)58)28-16-20-60-21-17-28;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h3-5,8-9,12-19,26-29,33,42-45H,6-7,10-11,20-25H2,1-2H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66);8-15,22-25,28,37-39,53H,4-7,16-21H2,1-3H3,(H,49,51)(H,50,52)(H,57,58);2-6,8H,1H3,(H,11,14)(H,12,13)/t42-,43-,44+,45-;37-,38-,39?;8-/m001/s1.

What are the key properties of [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

[2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 1982.17 g/mol, XLogP of 19.05, 22 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-[5-[9,9-difluoro-7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]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 160719657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).