(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C107H109F4N13O15 — CID 159371188

About (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 159371188) has the molecular formula C107H109F4N13O15 and a molecular weight of 1893.12 g/mol. Its IUPAC name is (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 159371188
• Molecular Formula: C107H109F4N13O15
• Molecular Weight: 1893.12 g/mol
• Exact Mass: 1891.81
• IUPAC Name: (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCC6)[nH]5)ccc3-4)cc2C1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2C1)C1CCOCC1
• InChI: InChI=1S/C53H53F2N7O7.C44H45F2N5O4.C10H11NO4/c1-67-51(65)59-45(29-7-4-3-5-8-29)49(63)61-20-6-9-44(61)48-56-28-43(58-48)33-12-16-38-37-15-11-32(25-39(37)53(54,55)40(38)26-33)31-13-17-41-35(23-31)27-42(57-41)47-34-10-14-36(24-34)62(47)50(64)46(60-52(66)68-2)30-18-21-69-22-19-30;1-54-43(53)50-39(24-14-16-55-17-15-24)42(52)51-31-10-6-29(19-31)40(51)37-22-30-18-26(9-13-36(30)48-37)27-7-11-32-33-12-8-28(21-35(33)44(45,46)34(32)20-27)38-23-47-41(49-38)25-4-2-3-5-25;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h3-5,7-8,11-13,15-17,23,25-26,28,30,34,36,44-47H,6,9-10,14,18-22,24,27H2,1-2H3,(H,56,58)(H,59,65)(H,60,66);7-9,11-13,18,20-21,23-25,29,31,39-40H,2-6,10,14-17,19,22H2,1H3,(H,47,49)(H,50,53);2-6,8H,1H3,(H,11,14)(H,12,13)/t34-,36+,44-,45+,46-,47-;29-,31+,39-,40-;8-/m001/s1
• InChIKey: LJTNARVKAYIRMH-YLPUWDFLSA-N
• XLogP: 18.63
• TPSA: 352.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1893.12
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	7
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 (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 159371188) is (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-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)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc(C6CCCC6)[nH]5)ccc3-4)cc2C1)C1CCOCC1.COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)cc2C1)C1CCOCC1.

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

The InChIKey is LJTNARVKAYIRMH-YLPUWDFLSA-N. The full InChI is InChI=1S/C53H53F2N7O7.C44H45F2N5O4.C10H11NO4/c1-67-51(65)59-45(29-7-4-3-5-8-29)49(63)61-20-6-9-44(61)48-56-28-43(58-48)33-12-16-38-37-15-11-32(25-39(37)53(54,55)40(38)26-33)31-13-17-41-35(23-31)27-42(57-41)47-34-10-14-36(24-34)62(47)50(64)46(60-52(66)68-2)30-18-21-69-22-19-30;1-54-43(53)50-39(24-14-16-55-17-15-24)42(52)51-31-10-6-29(19-31)40(51)37-22-30-18-26(9-13-36(30)48-37)27-7-11-32-33-12-8-28(21-35(33)44(45,46)34(32)20-27)38-23-47-41(49-38)25-4-2-3-5-25;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7/h3-5,7-8,11-13,15-17,23,25-26,28,30,34,36,44-47H,6,9-10,14,18-22,24,27H2,1-2H3,(H,56,58)(H,59,65)(H,60,66);7-9,11-13,18,20-21,23-25,29,31,39-40H,2-6,10,14-17,19,22H2,1H3,(H,47,49)(H,50,53);2-6,8H,1H3,(H,11,14)(H,12,13)/t34-,36+,44-,45+,46-,47-;29-,31+,39-,40-;8-/m001/s1.

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

(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 1893.12 g/mol, XLogP of 18.63, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[7-(2-cyclopentyl-1H-imidazol-5-yl)-9,9-difluorofluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;methyl N-[(1R)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 159371188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).