(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C98H100F4N14O13 — CID 158266325

About (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158266325) has the molecular formula C98H100F4N14O13 and a molecular weight of 1757.95 g/mol. Its IUPAC name is (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158266325
• Molecular Formula: C98H100F4N14O13
• Molecular Weight: 1757.95 g/mol
• Exact Mass: 1756.75
• IUPAC Name: (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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]4CCCN4)=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]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)=N5)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C49H49F2N7O6.C39H40F2N6O3.C10H11NO4/c1-27(2)42(55-47(61)63-3)45(59)58-21-9-13-41(58)44-52-26-39(54-44)31-15-18-34-33-17-14-30(23-35(33)49(50,51)36(34)24-31)29-16-19-37-32(22-29)25-38(53-37)40-12-8-20-57(40)46(60)43(56-48(62)64-4)28-10-6-5-7-11-28;1-21(2)35(46-38(49)50-3)37(48)47-15-5-7-34(47)36-43-20-33(45-36)24-9-12-27-26-11-8-23(17-28(26)39(40,41)29(27)18-24)22-10-13-30-25(16-22)19-32(44-30)31-6-4-14-42-31;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-7,10-11,14-19,22-24,26-27,40-43H,8-9,12-13,20-21,25H2,1-4H3,(H,52,54)(H,55,61)(H,56,62);8-13,16-18,20-21,31,34-35,42H,4-7,14-15,19H2,1-3H3,(H,43,45)(H,46,49);2-6,8H,1H3,(H,11,14)(H,12,13)/t40-,41-,42-,43+;31-,34-,35-;8-/m001/s1
• InChIKey: GIMFGYDSHHAXIL-HDBGBMOUSA-N
• XLogP: 17.08
• TPSA: 345.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1757.95
LogP ≤ 5	17.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158266325) is (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]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]4CCCN4)=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]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)=N5)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GIMFGYDSHHAXIL-HDBGBMOUSA-N. The full InChI is InChI=1S/C49H49F2N7O6.C39H40F2N6O3.C10H11NO4/c1-27(2)42(55-47(61)63-3)45(59)58-21-9-13-41(58)44-52-26-39(54-44)31-15-18-34-33-17-14-30(23-35(33)49(50,51)36(34)24-31)29-16-19-37-32(22-29)25-38(53-37)40-12-8-20-57(40)46(60)43(56-48(62)64-4)28-10-6-5-7-11-28;1-21(2)35(46-38(49)50-3)37(48)47-15-5-7-34(47)36-43-20-33(45-36)24-9-12-27-26-11-8-23(17-28(26)39(40,41)29(27)18-24)22-10-13-30-25(16-22)19-32(44-30)31-6-4-14-42-31;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h5-7,10-11,14-19,22-24,26-27,40-43H,8-9,12-13,20-21,25H2,1-4H3,(H,52,54)(H,55,61)(H,56,62);8-13,16-18,20-21,31,34-35,42H,4-7,14-15,19H2,1-3H3,(H,43,45)(H,46,49);2-6,8H,1H3,(H,11,14)(H,12,13)/t40-,41-,42-,43+;31-,34-,35-;8-/m001/s1.

What are the key properties of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1757.95 g/mol, XLogP of 17.08, 20 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-2-[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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158266325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).