(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane

C167H221F5N18O11S4 — CID 161378678

IUPAC(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane
SMILESC.C.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4cccs4)s3)CC2)[C@@H](c2cccc(F)c2)C1.CCCC(C(=O)O)N1C[C@H](CN2CCC(c3sc(Cc4ccccc4)nc3CC)CC2)[C@@H](c2cccc(C)c2)C1.CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(CN)cc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@H](COC)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(C(F)(F)F)cc4)s3)CC2)c1
InChIInChI=1S/C36H51N5O2.C34H40F3N3O2S.C34H45N3O2S.C32H41FN4O3.C29H36FN3O2S2.2CH4/c1-5-26(4)35(36(42)43)40-23-31(33(24-40)30-9-7-8-25(3)18-30)22-39-16-14-29(15-17-39)34-20-32(38-41(34)6-2)19-27-10-12-28(21-37)13-11-27;1-22-3-2-4-26(15-22)29-21-40(30(33(41)42)16-23-5-6-23)20-27(29)19-39-13-11-25(12-14-39)31-18-38-32(43-31)17-24-7-9-28(10-8-24)34(35,36)37;1-4-10-31(34(38)39)37-22-28(29(23-37)27-14-9-11-24(3)19-27)21-36-17-15-26(16-18-36)33-30(5-2)35-32(40-33)20-25-12-7-6-8-13-25;1-3-37-30(18-28(34-37)16-23-8-5-4-6-9-23)24-12-14-35(15-13-24)19-26-20-36(31(22-40-2)32(38)39)21-29(26)25-10-7-11-27(33)17-25;1-19(2)28(29(34)35)33-17-22(25(18-33)21-5-3-6-23(30)13-21)16-32-10-8-20(9-11-32)26-15-31-27(37-26)14-24-7-4-12-36-24;;/h7-13,18,20,26,29,31,33,35H,5-6,14-17,19,21-24,37H2,1-4H3,(H,42,43);2-4,7-10,15,18,23,25,27,29-30H,5-6,11-14,16-17,19-21H2,1H3,(H,41,42);6-9,11-14,19,26,28-29,31H,4-5,10,15-18,20-23H2,1-3H3,(H,38,39);4-11,17-18,24,26,29,31H,3,12-16,19-22H2,1-2H3,(H,38,39);3-7,12-13,15,19-20,22,25,28H,8-11,14,16-18H2,1-2H3,(H,34,35);2*1H4/t26-,31+,33-,35-;27-,29+,30?;28-,29+,31?;26-,29+,31+;22-,25+,28+;;/m10000../s1
InChIKeyVRKPLZWCKSJRDS-ASDQOHJPSA-N
MW2879.98 g/mol
LogP31.46
Rot. Bonds53

About (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane

(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane (PubChem CID 161378678) has the molecular formula C167H221F5N18O11S4 and a molecular weight of 2879.98 g/mol. Its IUPAC name is (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane.

Molecular Properties

Compound Name(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane
PubChem CID161378678
Molecular FormulaC167H221F5N18O11S4
Molecular Weight2879.98 g/mol
Exact Mass2877.61
IUPAC Name(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane
SMILESC.C.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4cccs4)s3)CC2)[C@@H](c2cccc(F)c2)C1.CCCC(C(=O)O)N1C[C@H](CN2CCC(c3sc(Cc4ccccc4)nc3CC)CC2)[C@@H](c2cccc(C)c2)C1.CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(CN)cc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@H](COC)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(C(F)(F)F)cc4)s3)CC2)c1
InChIInChI=1S/C36H51N5O2.C34H40F3N3O2S.C34H45N3O2S.C32H41FN4O3.C29H36FN3O2S2.2CH4/c1-5-26(4)35(36(42)43)40-23-31(33(24-40)30-9-7-8-25(3)18-30)22-39-16-14-29(15-17-39)34-20-32(38-41(34)6-2)19-27-10-12-28(21-37)13-11-27;1-22-3-2-4-26(15-22)29-21-40(30(33(41)42)16-23-5-6-23)20-27(29)19-39-13-11-25(12-14-39)31-18-38-32(43-31)17-24-7-9-28(10-8-24)34(35,36)37;1-4-10-31(34(38)39)37-22-28(29(23-37)27-14-9-11-24(3)19-27)21-36-17-15-26(16-18-36)33-30(5-2)35-32(40-33)20-25-12-7-6-8-13-25;1-3-37-30(18-28(34-37)16-23-8-5-4-6-9-23)24-12-14-35(15-13-24)19-26-20-36(31(22-40-2)32(38)39)21-29(26)25-10-7-11-27(33)17-25;1-19(2)28(29(34)35)33-17-22(25(18-33)21-5-3-6-23(30)13-21)16-32-10-8-20(9-11-32)26-15-31-27(37-26)14-24-7-4-12-36-24;;/h7-13,18,20,26,29,31,33,35H,5-6,14-17,19,21-24,37H2,1-4H3,(H,42,43);2-4,7-10,15,18,23,25,27,29-30H,5-6,11-14,16-17,19-21H2,1H3,(H,41,42);6-9,11-14,19,26,28-29,31H,4-5,10,15-18,20-23H2,1-3H3,(H,38,39);4-11,17-18,24,26,29,31H,3,12-16,19-22H2,1-2H3,(H,38,39);3-7,12-13,15,19-20,22,25,28H,8-11,14,16-18H2,1-2H3,(H,34,35);2*1H4/t26-,31+,33-,35-;27-,29+,30?;28-,29+,31?;26-,29+,31+;22-,25+,28+;;/m10000../s1
InChIKeyVRKPLZWCKSJRDS-ASDQOHJPSA-N
XLogP31.46
TPSA328.46 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds53
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002879.98
LogP ≤ 531.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid
CID 90835229
(2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 90837087
(2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 91058693
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 91071705
(2R,3R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;(2S,3S)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;methane
CID 159616058
3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 159672968
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;methane
CID 161670417
CID 162104432
CID 162104432

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane?
The IUPAC name of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane (CID 161378678) is (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane.
What is the SMILES notation for (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane?
The canonical SMILES for (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane is C.C.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cnc(Cc4cccs4)s3)CC2)[C@@H](c2cccc(F)c2)C1.CCCC(C(=O)O)N1C[C@H](CN2CCC(c3sc(Cc4ccccc4)nc3CC)CC2)[C@@H](c2cccc(C)c2)C1.CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(CN)cc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@H](COC)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(C(F)(F)F)cc4)s3)CC2)c1.
What is the InChIKey of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane?
The InChIKey is VRKPLZWCKSJRDS-ASDQOHJPSA-N. The full InChI is InChI=1S/C36H51N5O2.C34H40F3N3O2S.C34H45N3O2S.C32H41FN4O3.C29H36FN3O2S2.2CH4/c1-5-26(4)35(36(42)43)40-23-31(33(24-40)30-9-7-8-25(3)18-30)22-39-16-14-29(15-17-39)34-20-32(38-41(34)6-2)19-27-10-12-28(21-37)13-11-27;1-22-3-2-4-26(15-22)29-21-40(30(33(41)42)16-23-5-6-23)20-27(29)19-39-13-11-25(12-14-39)31-18-38-32(43-31)17-24-7-9-28(10-8-24)34(35,36)37;1-4-10-31(34(38)39)37-22-28(29(23-37)27-14-9-11-24(3)19-27)21-36-17-15-26(16-18-36)33-30(5-2)35-32(40-33)20-25-12-7-6-8-13-25;1-3-37-30(18-28(34-37)16-23-8-5-4-6-9-23)24-12-14-35(15-13-24)19-26-20-36(31(22-40-2)32(38)39)21-29(26)25-10-7-11-27(33)17-25;1-19(2)28(29(34)35)33-17-22(25(18-33)21-5-3-6-23(30)13-21)16-32-10-8-20(9-11-32)26-15-31-27(37-26)14-24-7-4-12-36-24;;/h7-13,18,20,26,29,31,33,35H,5-6,14-17,19,21-24,37H2,1-4H3,(H,42,43);2-4,7-10,15,18,23,25,27,29-30H,5-6,11-14,16-17,19-21H2,1H3,(H,41,42);6-9,11-14,19,26,28-29,31H,4-5,10,15-18,20-23H2,1-3H3,(H,38,39);4-11,17-18,24,26,29,31H,3,12-16,19-22H2,1-2H3,(H,38,39);3-7,12-13,15,19-20,22,25,28H,8-11,14,16-18H2,1-2H3,(H,34,35);2*1H4/t26-,31+,33-,35-;27-,29+,30?;28-,29+,31?;26-,29+,31+;22-,25+,28+;;/m10000../s1.
What are the key properties of (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane?
(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane has a molecular weight of 2879.98 g/mol, XLogP of 31.46, 53 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane is sourced from PubChem (CID 161378678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).