(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane

C172H224F4N18O10S — CID 158667505

IUPAC(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane
SMILESC.C.C.C.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(n3cnc(Cc4ccccc4)c3)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3sc(Cc4ccccc4)nc3C)CC2)c1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(n3cnc(Cc4ccccc4)c3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cccc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3ccnc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H42FN3O2.C35H45N3O2S.C34H41FN4O2.C33H41FN4O2.C31H39FN4O2.4CH4/c36-30-12-5-11-28(21-30)32-24-39(34(35(40)41)20-26-9-4-10-26)23-29(32)22-38-17-15-27(16-18-38)33-14-6-13-31(37-33)19-25-7-2-1-3-8-25;1-24-8-6-13-29(18-24)31-23-38(32(35(39)40)19-26-11-7-12-26)22-30(31)21-37-16-14-28(15-17-37)34-25(2)36-33(41-34)20-27-9-4-3-5-10-27;35-29-11-5-10-27(20-29)30-23-39(32(34(40)41)18-24-8-4-9-24)22-28(30)21-38-16-13-26(14-17-38)31-12-15-36-33(37-31)19-25-6-2-1-3-7-25;34-28-11-5-10-26(18-28)31-22-37(32(33(39)40)17-25-8-4-9-25)20-27(31)19-36-14-12-30(13-15-36)38-21-29(35-23-38)16-24-6-2-1-3-7-24;1-22(2)30(31(37)38)35-18-25(29(20-35)24-9-6-10-26(32)16-24)17-34-13-11-28(12-14-34)36-19-27(33-21-36)15-23-7-4-3-5-8-23;;;;/h1-3,5-8,11-14,21,26-27,29,32,34H,4,9-10,15-20,22-24H2,(H,40,41);3-6,8-10,13,18,26,28,30-32H,7,11-12,14-17,19-23H2,1-2H3,(H,39,40);1-3,5-7,10-12,15,20,24,26,28,30,32H,4,8-9,13-14,16-19,21-23H2,(H,40,41);1-3,5-7,10-11,18,21,23,25,27,30-32H,4,8-9,12-17,19-20,22H2,(H,39,40);3-10,16,19,21-22,25,28-30H,11-15,17-18,20H2,1-2H3,(H,37,38);4*1H4/t29-,32+,34+;30-,31+,32+;28-,30+,32+;27-,31+,32?;25-,29+,30+;;;;/m00000..../s1
InChIKeyIDNVKGRKWNNHNJ-AYKQUYCXSA-N
MW2811.86 g/mol
LogP32.21
Rot. Bonds49

About (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane

(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane (PubChem CID 158667505) has the molecular formula C172H224F4N18O10S and a molecular weight of 2811.86 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane
PubChem CID158667505
Molecular FormulaC172H224F4N18O10S
Molecular Weight2811.86 g/mol
Exact Mass2809.72
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane
SMILESC.C.C.C.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(n3cnc(Cc4ccccc4)c3)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3sc(Cc4ccccc4)nc3C)CC2)c1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(n3cnc(Cc4ccccc4)c3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cccc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3ccnc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H42FN3O2.C35H45N3O2S.C34H41FN4O2.C33H41FN4O2.C31H39FN4O2.4CH4/c36-30-12-5-11-28(21-30)32-24-39(34(35(40)41)20-26-9-4-10-26)23-29(32)22-38-17-15-27(16-18-38)33-14-6-13-31(37-33)19-25-7-2-1-3-8-25;1-24-8-6-13-29(18-24)31-23-38(32(35(39)40)19-26-11-7-12-26)22-30(31)21-37-16-14-28(15-17-37)34-25(2)36-33(41-34)20-27-9-4-3-5-10-27;35-29-11-5-10-27(20-29)30-23-39(32(34(40)41)18-24-8-4-9-24)22-28(30)21-38-16-13-26(14-17-38)31-12-15-36-33(37-31)19-25-6-2-1-3-7-25;34-28-11-5-10-26(18-28)31-22-37(32(33(39)40)17-25-8-4-9-25)20-27(31)19-36-14-12-30(13-15-36)38-21-29(35-23-38)16-24-6-2-1-3-7-24;1-22(2)30(31(37)38)35-18-25(29(20-35)24-9-6-10-26(32)16-24)17-34-13-11-28(12-14-34)36-19-27(33-21-36)15-23-7-4-3-5-8-23;;;;/h1-3,5-8,11-14,21,26-27,29,32,34H,4,9-10,15-20,22-24H2,(H,40,41);3-6,8-10,13,18,26,28,30-32H,7,11-12,14-17,19-23H2,1-2H3,(H,39,40);1-3,5-7,10-12,15,20,24,26,28,30,32H,4,8-9,13-14,16-19,21-23H2,(H,40,41);1-3,5-7,10-11,18,21,23,25,27,30-32H,4,8-9,12-17,19-20,22H2,(H,39,40);3-10,16,19,21-22,25,28-30H,11-15,17-18,20H2,1-2H3,(H,37,38);4*1H4/t29-,32+,34+;30-,31+,32+;28-,30+,32+;27-,31+,32?;25-,29+,30+;;;;/m00000..../s1
InChIKeyIDNVKGRKWNNHNJ-AYKQUYCXSA-N
XLogP32.21
TPSA306.10 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds49
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002811.86
LogP ≤ 532.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane (CID 158667505) is (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane is C.C.C.C.CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(n3cnc(Cc4ccccc4)c3)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3sc(Cc4ccccc4)nc3C)CC2)c1.O=C(O)C(CC1CCC1)N1C[C@H](CN2CCC(n3cnc(Cc4ccccc4)c3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cccc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3ccnc(Cc4ccccc4)n3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane?
The InChIKey is IDNVKGRKWNNHNJ-AYKQUYCXSA-N. The full InChI is InChI=1S/C35H42FN3O2.C35H45N3O2S.C34H41FN4O2.C33H41FN4O2.C31H39FN4O2.4CH4/c36-30-12-5-11-28(21-30)32-24-39(34(35(40)41)20-26-9-4-10-26)23-29(32)22-38-17-15-27(16-18-38)33-14-6-13-31(37-33)19-25-7-2-1-3-8-25;1-24-8-6-13-29(18-24)31-23-38(32(35(39)40)19-26-11-7-12-26)22-30(31)21-37-16-14-28(15-17-37)34-25(2)36-33(41-34)20-27-9-4-3-5-10-27;35-29-11-5-10-27(20-29)30-23-39(32(34(40)41)18-24-8-4-9-24)22-28(30)21-38-16-13-26(14-17-38)31-12-15-36-33(37-31)19-25-6-2-1-3-7-25;34-28-11-5-10-26(18-28)31-22-37(32(33(39)40)17-25-8-4-9-25)20-27(31)19-36-14-12-30(13-15-36)38-21-29(35-23-38)16-24-6-2-1-3-7-24;1-22(2)30(31(37)38)35-18-25(29(20-35)24-9-6-10-26(32)16-24)17-34-13-11-28(12-14-34)36-19-27(33-21-36)15-23-7-4-3-5-8-23;;;;/h1-3,5-8,11-14,21,26-27,29,32,34H,4,9-10,15-20,22-24H2,(H,40,41);3-6,8-10,13,18,26,28,30-32H,7,11-12,14-17,19-23H2,1-2H3,(H,39,40);1-3,5-7,10-12,15,20,24,26,28,30,32H,4,8-9,13-14,16-19,21-23H2,(H,40,41);1-3,5-7,10-11,18,21,23,25,27,30-32H,4,8-9,12-17,19-20,22H2,(H,39,40);3-10,16,19,21-22,25,28-30H,11-15,17-18,20H2,1-2H3,(H,37,38);4*1H4/t29-,32+,34+;30-,31+,32+;28-,30+,32+;27-,31+,32?;25-,29+,30+;;;;/m00000..../s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane?
(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane has a molecular weight of 2811.86 g/mol, XLogP of 32.21, 49 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(4-benzylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzylpyrimidin-4-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;methane is sourced from PubChem (CID 158667505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).