2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane

C192H222F8N36O20 — CID 157259782

IUPAC2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane
SMILESC.C1CCOC1.CC(=O)NC(C(=O)O)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](N)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.O=C(O)C1CC1
InChIInChI=1S/C48H55F2N9O5.C47H51F2N9O4.C43H47F2N9O3.C35H40F2N8O2.C10H11NO3.C4H6O2.C4H8O.CH4/c1-29(60)53-40(31-13-7-5-8-14-31)45(61)58-21-11-18-39(58)44-52-28-37(55-44)33-25-34(49)42(35(50)26-33)57-23-19-30(20-24-57)36-27-51-43(54-36)38-17-12-22-59(38)46(62)41(32-15-9-6-10-16-32)56-47(63)64-48(2,3)4;1-28(59)52-40(30-10-4-2-5-11-30)46(61)57-20-8-15-39(57)44-51-27-37(54-44)33-24-34(48)42(35(49)25-33)56-22-18-29(19-23-56)36-26-50-43(53-36)38-14-9-21-58(38)47(62)41(31-12-6-3-7-13-31)55-45(60)32-16-17-32;1-26(55)49-38(29-12-6-3-7-13-29)43(57)54-19-9-15-36(54)41-48-25-34(51-41)30-22-31(44)39(32(45)23-30)52-20-16-27(17-21-52)33-24-47-40(50-33)35-14-8-18-53(35)42(56)37(46)28-10-4-2-5-11-28;1-21(46)41-31(23-7-3-2-4-8-23)35(47)45-14-6-10-30(45)34-40-20-29(43-34)24-17-25(36)32(26(37)18-24)44-15-11-22(12-16-44)28-19-39-33(42-28)27-9-5-13-38-27;1-7(12)11-9(10(13)14)8-5-3-2-4-6-8;5-4(6)3-1-2-3;1-2-4-5-3-1;/h5-10,13-16,25-28,30,38-41H,11-12,17-24H2,1-4H3,(H,51,54)(H,52,55)(H,53,60)(H,56,63);2-7,10-13,24-27,29,32,38-41H,8-9,14-23H2,1H3,(H,50,53)(H,51,54)(H,52,59)(H,55,60);2-7,10-13,22-25,27,35-38H,8-9,14-21,46H2,1H3,(H,47,50)(H,48,51)(H,49,55);2-4,7-8,17-20,22,27,30-31,38H,5-6,9-16H2,1H3,(H,39,42)(H,40,43)(H,41,46);2-6,9H,1H3,(H,11,12)(H,13,14);3H,1-2H2,(H,5,6);1-4H2;1H4/t2*38-,39-,40+,41+;35-,36-,37+,38+;27-,30-,31+;;;;/m0000..../s1
InChIKeyAXHZFWSTFYSPAE-KQIJNHKXSA-N
MW3506.10 g/mol
LogP29.52
Rot. Bonds45

About 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane

2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane (PubChem CID 157259782) has the molecular formula C192H222F8N36O20 and a molecular weight of 3506.10 g/mol. Its IUPAC name is 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane.

Molecular Properties

Compound Name2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane
PubChem CID157259782
Molecular FormulaC192H222F8N36O20
Molecular Weight3506.10 g/mol
Exact Mass3503.73
IUPAC Name2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane
SMILESC.C1CCOC1.CC(=O)NC(C(=O)O)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](N)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.O=C(O)C1CC1
InChIInChI=1S/C48H55F2N9O5.C47H51F2N9O4.C43H47F2N9O3.C35H40F2N8O2.C10H11NO3.C4H6O2.C4H8O.CH4/c1-29(60)53-40(31-13-7-5-8-14-31)45(61)58-21-11-18-39(58)44-52-28-37(55-44)33-25-34(49)42(35(50)26-33)57-23-19-30(20-24-57)36-27-51-43(54-36)38-17-12-22-59(38)46(62)41(32-15-9-6-10-16-32)56-47(63)64-48(2,3)4;1-28(59)52-40(30-10-4-2-5-11-30)46(61)57-20-8-15-39(57)44-51-27-37(54-44)33-24-34(48)42(35(49)25-33)56-22-18-29(19-23-56)36-26-50-43(53-36)38-14-9-21-58(38)47(62)41(31-12-6-3-7-13-31)55-45(60)32-16-17-32;1-26(55)49-38(29-12-6-3-7-13-29)43(57)54-19-9-15-36(54)41-48-25-34(51-41)30-22-31(44)39(32(45)23-30)52-20-16-27(17-21-52)33-24-47-40(50-33)35-14-8-18-53(35)42(56)37(46)28-10-4-2-5-11-28;1-21(46)41-31(23-7-3-2-4-8-23)35(47)45-14-6-10-30(45)34-40-20-29(43-34)24-17-25(36)32(26(37)18-24)44-15-11-22(12-16-44)28-19-39-33(42-28)27-9-5-13-38-27;1-7(12)11-9(10(13)14)8-5-3-2-4-6-8;5-4(6)3-1-2-3;1-2-4-5-3-1;/h5-10,13-16,25-28,30,38-41H,11-12,17-24H2,1-4H3,(H,51,54)(H,52,55)(H,53,60)(H,56,63);2-7,10-13,24-27,29,32,38-41H,8-9,14-23H2,1H3,(H,50,53)(H,51,54)(H,52,59)(H,55,60);2-7,10-13,22-25,27,35-38H,8-9,14-21,46H2,1H3,(H,47,50)(H,48,51)(H,49,55);2-4,7-8,17-20,22,27,30-31,38H,5-6,9-16H2,1H3,(H,39,42)(H,40,43)(H,41,46);2-6,9H,1H3,(H,11,12)(H,13,14);3H,1-2H2,(H,5,6);1-4H2;1H4/t2*38-,39-,40+,41+;35-,36-,37+,38+;27-,30-,31+;;;;/m0000..../s1
InChIKeyAXHZFWSTFYSPAE-KQIJNHKXSA-N
XLogP29.52
TPSA719.38 Ų
H-Bond Donors19
H-Bond Acceptors32
Rotatable Bonds45
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003506.10
LogP ≤ 529.52
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1032

Analyze 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]morpholin-3-yl]-1H-imidazol-5-yl]-1-piperidyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 58449436
methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]morpholin-3-yl]-1H-imidazol-5-yl]phenyl]-4-piperidyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 58449702
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46243956
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46244036
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46244037
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449413
methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449444
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449457
tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449470
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449475
tert-butyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449477
methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58449513

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane?
The IUPAC name of 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane (CID 157259782) is 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane.
What is the SMILES notation for 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane?
The canonical SMILES for 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane is C.C1CCOC1.CC(=O)NC(C(=O)O)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](N)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.O=C(O)C1CC1.
What is the InChIKey of 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane?
The InChIKey is AXHZFWSTFYSPAE-KQIJNHKXSA-N. The full InChI is InChI=1S/C48H55F2N9O5.C47H51F2N9O4.C43H47F2N9O3.C35H40F2N8O2.C10H11NO3.C4H6O2.C4H8O.CH4/c1-29(60)53-40(31-13-7-5-8-14-31)45(61)58-21-11-18-39(58)44-52-28-37(55-44)33-25-34(49)42(35(50)26-33)57-23-19-30(20-24-57)36-27-51-43(54-36)38-17-12-22-59(38)46(62)41(32-15-9-6-10-16-32)56-47(63)64-48(2,3)4;1-28(59)52-40(30-10-4-2-5-11-30)46(61)57-20-8-15-39(57)44-51-27-37(54-44)33-24-34(48)42(35(49)25-33)56-22-18-29(19-23-56)36-26-50-43(53-36)38-14-9-21-58(38)47(62)41(31-12-6-3-7-13-31)55-45(60)32-16-17-32;1-26(55)49-38(29-12-6-3-7-13-29)43(57)54-19-9-15-36(54)41-48-25-34(51-41)30-22-31(44)39(32(45)23-30)52-20-16-27(17-21-52)33-24-47-40(50-33)35-14-8-18-53(35)42(56)37(46)28-10-4-2-5-11-28;1-21(46)41-31(23-7-3-2-4-8-23)35(47)45-14-6-10-30(45)34-40-20-29(43-34)24-17-25(36)32(26(37)18-24)44-15-11-22(12-16-44)28-19-39-33(42-28)27-9-5-13-38-27;1-7(12)11-9(10(13)14)8-5-3-2-4-6-8;5-4(6)3-1-2-3;1-2-4-5-3-1;/h5-10,13-16,25-28,30,38-41H,11-12,17-24H2,1-4H3,(H,51,54)(H,52,55)(H,53,60)(H,56,63);2-7,10-13,24-27,29,32,38-41H,8-9,14-23H2,1H3,(H,50,53)(H,51,54)(H,52,59)(H,55,60);2-7,10-13,22-25,27,35-38H,8-9,14-21,46H2,1H3,(H,47,50)(H,48,51)(H,49,55);2-4,7-8,17-20,22,27,30-31,38H,5-6,9-16H2,1H3,(H,39,42)(H,40,43)(H,41,46);2-6,9H,1H3,(H,11,12)(H,13,14);3H,1-2H2,(H,5,6);1-4H2;1H4/t2*38-,39-,40+,41+;35-,36-,37+,38+;27-,30-,31+;;;;/m0000..../s1.
What are the key properties of 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane?
2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane has a molecular weight of 3506.10 g/mol, XLogP of 29.52, 45 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-phenylacetic acid;N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide;N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;tert-butyl N-[(1R)-2-[(2S)-2-[5-[1-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,6-difluorophenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide;methane;oxolane is sourced from PubChem (CID 157259782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).