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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C145H159F6N19O21 — CID 159363348

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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 159363348) has the molecular formula C145H159F6N19O21 and a molecular weight of 2617.97 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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 159363348
• Molecular Formula: C145H159F6N19O21
• Molecular Weight: 2617.97 g/mol
• Exact Mass: 2616.19
• 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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]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)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)C5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6CC(F)(F)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)C5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C48H49F2N7O6.C43H48F2N6O5.C37H38F2N4O2.C10H11NO4.C7H13NO4/c1-28(2)41(54-46(60)62-3)44(58)56-20-8-11-39(56)43-52-26-38(53-43)35-19-18-33-21-32(16-17-34(33)22-35)29-12-14-30(15-13-29)36-23-37(51-25-36)40-24-48(49,50)27-57(40)45(59)42(55-47(61)63-4)31-9-6-5-7-10-31;1-25(2)37(49-40(53)55-6)39(52)50-17-7-8-35(50)38-47-23-34(48-38)31-16-15-29-18-28(13-14-30(29)19-31)26-9-11-27(12-10-26)32-20-33(46-22-32)36-21-43(44,45)24-51(36)41(54)56-42(3,4)5;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(2)5(6(9)10)8-7(11)12-3/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);9-16,18-19,22-23,25,35-37H,7-8,17,20-21,24H2,1-6H3,(H,47,48)(H,49,53);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)/t39-,40-,41-,42+;35-,36-,37-;33-;8-;5-/m00010/s1
• InChIKey: LIURWMGPEWGZJP-MDWDPUCGSA-N
• XLogP: 28.24
• TPSA: 509.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2617.97
LogP ≤ 5	28.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 159363348) 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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]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)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)C5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5=CN=C([C@@H]6CC(F)(F)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)C5)cc4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.

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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is LIURWMGPEWGZJP-MDWDPUCGSA-N. The full InChI is InChI=1S/C48H49F2N7O6.C43H48F2N6O5.C37H38F2N4O2.C10H11NO4.C7H13NO4/c1-28(2)41(54-46(60)62-3)44(58)56-20-8-11-39(56)43-52-26-38(53-43)35-19-18-33-21-32(16-17-34(33)22-35)29-12-14-30(15-13-29)36-23-37(51-25-36)40-24-48(49,50)27-57(40)45(59)42(55-47(61)63-4)31-9-6-5-7-10-31;1-25(2)37(49-40(53)55-6)39(52)50-17-7-8-35(50)38-47-23-34(48-38)31-16-15-29-18-28(13-14-30(29)19-31)26-9-11-27(12-10-26)32-20-33(46-22-32)36-21-43(44,45)24-51(36)41(54)56-42(3,4)5;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(2)5(6(9)10)8-7(11)12-3/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);9-16,18-19,22-23,25,35-37H,7-8,17,20-21,24H2,1-6H3,(H,47,48)(H,49,53);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)/t39-,40-,41-,42+;35-,36-,37-;33-;8-;5-/m00010/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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 2617.97 g/mol, XLogP of 28.24, 30 rotatable bonds, 10 hydrogen bond donors, and 25 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;tert-butyl (2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;(2R)-2-(methoxycarbonylamino)-2-phenylacetic acid;methyl N-[(1R)-2-[(2S)-4,4-difluoro-2-[4-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 159363348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).