(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C102H104F4N14O15 — CID 159945058

About (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 159945058) has the molecular formula C102H104F4N14O15 and a molecular weight of 1842.03 g/mol. Its IUPAC name is (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 159945058
• Molecular Formula: C102H104F4N14O15
• Molecular Weight: 1842.03 g/mol
• Exact Mass: 1840.77
• IUPAC Name: (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-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]4[C@@H]6CC[C@H](C6)N4C(=O)[C@H](NC(=O)OC)c4ccccc4)=N5)ccc2-3)[nH]1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@H]4N[C@@H]6CC[C@@H]4C6)=N5)ccc2-3)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C51H51F2N7O7.C41H42F2N6O4.C10H11NO4/c1-27(65-2)43(57-49(63)66-3)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)67-4)28-9-6-5-7-10-28;1-21(52-2)36(48-40(51)53-3)39(50)49-14-4-5-35(49)38-44-20-34(47-38)24-8-12-29-28-11-7-23(17-30(28)41(42,43)31(29)18-24)22-9-13-32-26(15-22)19-33(46-32)37-25-6-10-27(16-25)45-37;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);7-9,11-13,15,17-18,20-21,25,27,35-37,45H,4-6,10,14,16,19H2,1-3H3,(H,44,47)(H,48,51);2-6,8H,1H3,(H,11,14)(H,12,13)/t27-,32-,34-,42+,43+,44-,45+;21-,25-,27-,35+,36+,37+;8-/m111/s1
• InChIKey: OBJMDQGQRQRQDQ-PXMRMYIZSA-N
• XLogP: 16.62
• TPSA: 364.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.03
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	8
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 (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 159945058) is (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

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

What is the InChIKey of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is OBJMDQGQRQRQDQ-PXMRMYIZSA-N. The full InChI is InChI=1S/C51H51F2N7O7.C41H42F2N6O4.C10H11NO4/c1-27(65-2)43(57-49(63)66-3)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)67-4)28-9-6-5-7-10-28;1-21(52-2)36(48-40(51)53-3)39(50)49-14-4-5-35(49)38-44-20-34(47-38)24-8-12-29-28-11-7-23(17-30(28)41(42,43)31(29)18-24)22-9-13-32-26(15-22)19-33(46-32)37-25-6-10-27(16-25)45-37;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);7-9,11-13,15,17-18,20-21,25,27,35-37,45H,4-6,10,14,16,19H2,1-3H3,(H,44,47)(H,48,51);2-6,8H,1H3,(H,11,14)(H,12,13)/t27-,32-,34-,42+,43+,44-,45+;21-,25-,27-,35+,36+,37+;8-/m111/s1.

What are the key properties of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1842.03 g/mol, XLogP of 16.62, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(2S,3R)-1-[(2S)-2-[5-[7-[2-[(1R,3S,4R)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159945058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).