tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C141H152F6N18O22 — CID 157096122

About tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 157096122) has the molecular formula C141H152F6N18O22 and a molecular weight of 2564.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 157096122
• Molecular Formula: C141H152F6N18O22
• Molecular Weight: 2564.86 g/mol
• Exact Mass: 2563.12
• IUPAC Name: tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc2)C1.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc2)C1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2)C1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)O)C(C)OC
• InChI: InChI=1S/C48H49F2N7O7.C39H41F2N5O4.C37H38F2N4O2.C10H11NO4.C7H13NO5/c1-28(62-2)41(54-46(60)63-3)44(58)57-27-48(49,50)24-40(57)37-23-36(25-51-37)30-14-12-29(13-15-30)32-16-17-34-22-35(19-18-33(34)21-32)38-26-52-43(53-38)39-11-8-20-56(39)45(59)42(55-47(61)64-4)31-9-6-5-7-10-31;1-23(49-2)35(45-38(48)50-3)37(47)46-22-39(40,41)19-34(46)32-18-31(20-42-32)25-10-8-24(9-11-25)27-12-13-29-17-30(15-14-28(29)16-27)33-21-43-36(44-33)26-6-4-5-7-26;1-36(2,3)45-35(44)43-22-37(38,39)19-33(43)31-18-30(20-40-31)24-10-8-23(9-11-24)26-12-13-28-17-29(15-14-27(28)16-26)32-21-41-34(42-32)25-6-4-5-7-25;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-4(12-2)5(6(9)10)8-7(11)13-3/h5-7,9-10,12-19,21-22,25-26,28,39-42H,8,11,20,23-24,27H2,1-4H3,(H,52,53)(H,54,60)(H,55,61);8-17,20-21,23,26,34-35H,4-7,18-19,22H2,1-3H3,(H,43,44)(H,45,48);8-17,20-21,25,33H,4-7,18-19,22H2,1-3H3,(H,41,42);2-6,8H,1H3,(H,11,14)(H,12,13);4-5H,1-3H3,(H,8,11)(H,9,10)/t28-,39+,40+,41+,42-;23-,34+,35+;33-;8-;4?,5-/m11010/s1
• InChIKey: AFFOMWKXILDBRI-ISYGGFPFSA-N
• XLogP: 25.96
• TPSA: 507.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2564.86
LogP ≤ 5	25.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 157096122) is tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc2)C1.COC(=O)N[C@@H](C(=O)O)c1ccccc1.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)ccc4c3)cc2)C1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2)C1)[C@@H](C)OC.COC(=O)N[C@H](C(=O)O)C(C)OC.

What is the InChIKey of tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is AFFOMWKXILDBRI-ISYGGFPFSA-N. The full InChI is InChI=1S/C48H49F2N7O7.C39H41F2N5O4.C37H38F2N4O2.C10H11NO4.C7H13NO5/c1-28(62-2)41(54-46(60)63-3)44(58)57-27-48(49,50)24-40(57)37-23-36(25-51-37)30-14-12-29(13-15-30)32-16-17-34-22-35(19-18-33(34)21-32)38-26-52-43(53-38)39-11-8-20-56(39)45(59)42(55-47(61)64-4)31-9-6-5-7-10-31;1-23(49-2)35(45-38(48)50-3)37(47)46-22-39(40,41)19-34(46)32-18-31(20-42-32)25-10-8-24(9-11-25)27-12-13-29-17-30(15-14-28(29)16-27)33-21-43-36(44-33)26-6-4-5-7-26;1-36(2,3)45-35(44)43-22-37(38,39)19-33(43)31-18-30(20-40-31)24-10-8-23(9-11-24)26-12-13-28-17-29(15-14-27(28)16-26)32-21-41-34(42-32)25-6-4-5-7-25;1-15-10(14)11-8(9(12)13)7-5-3-2-4-6-7;1-4(12-2)5(6(9)10)8-7(11)13-3/h5-7,9-10,12-19,21-22,25-26,28,39-42H,8,11,20,23-24,27H2,1-4H3,(H,52,53)(H,54,60)(H,55,61);8-17,20-21,23,26,34-35H,4-7,18-19,22H2,1-3H3,(H,43,44)(H,45,48);8-17,20-21,25,33H,4-7,18-19,22H2,1-3H3,(H,41,42);2-6,8H,1H3,(H,11,14)(H,12,13);4-5H,1-3H3,(H,8,11)(H,9,10)/t28-,39+,40+,41+,42-;23-,34+,35+;33-;8-;4?,5-/m11010/s1.

What are the key properties of tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 2564.86 g/mol, XLogP of 25.96, 33 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;(2S)-3-methoxy-2-(methoxycarbonylamino)butanoic acid;methyl N-[(2S,3R)-1-[(2S)-2-[4-[4-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;methyl N-[(2S,3R)-1-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157096122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).