(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C218H300FN23O20S — CID 160547512

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(C)c4)CC3)n(CCF)n2)cc1.CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(C)c4)CC3)n[nH]2)cc1.CCOc1ccc(Cc2nc(CC)c(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(C)c4)CC3)s2)cc1.CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2cccc(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C37H51FN4O3.C37H52N4O4.C37H51N3O3S.C36H48N4O4.C36H50N4O3.C35H48N4O3/c1-6-45-32-12-10-27(11-13-32)21-31-22-34(42(39-31)19-16-38)28-14-17-40(18-15-28)23-30-24-41(35(36(43)44)37(3,4)5)25-33(30)29-9-7-8-26(2)20-29;1-8-41-32(21-30(38-41)19-26-12-13-33(44-6)34(20-26)45-7)27-14-16-39(17-15-27)22-29-23-40(35(36(42)43)37(3,4)5)24-31(29)28-11-9-10-25(2)18-28;1-7-32-34(44-33(38-32)21-26-12-14-30(15-13-26)43-8-2)27-16-18-39(19-17-27)22-29-23-40(35(36(41)42)37(4,5)6)24-31(29)28-11-9-10-25(3)20-28;1-6-40-31(19-29(37-40)17-25-10-11-32-33(18-25)44-23-43-32)26-12-14-38(15-13-26)20-28-21-39(34(35(41)42)36(3,4)5)22-30(28)27-9-7-8-24(2)16-27;1-7-40-33(21-30(37-40)19-26-11-9-13-31(20-26)43-6)27-14-16-38(17-15-27)22-29-23-39(34(35(41)42)36(3,4)5)24-32(29)28-12-8-10-25(2)18-28;1-6-42-30-12-10-25(11-13-30)19-29-20-32(37-36-29)26-14-16-38(17-15-26)21-28-22-39(33(34(40)41)35(3,4)5)23-31(28)27-9-7-8-24(2)18-27/h7-13,20,22,28,30,33,35H,6,14-19,21,23-25H2,1-5H3,(H,43,44);9-13,18,20-21,27,29,31,35H,8,14-17,19,22-24H2,1-7H3,(H,42,43);9-15,20,27,29,31,35H,7-8,16-19,21-24H2,1-6H3,(H,41,42);7-11,16,18-19,26,28,30,34H,6,12-15,17,20-23H2,1-5H3,(H,41,42);8-13,18,20-21,27,29,32,34H,7,14-17,19,22-24H2,1-6H3,(H,41,42);7-13,18,20,26,28,31,33H,6,14-17,19,21-23H2,1-5H3,(H,36,37)(H,40,41)/t30-,33+,35-;2*29-,31+,35-;28-,30+,34-;29-,32+,34-;28-,31+,33-/m000000/s1
InChIKeyQXPWWCNJNXTLID-RDQZGBBNSA-N
MW3614.00 g/mol
LogP38.39
Rot. Bonds63

About (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 160547512) has the molecular formula C218H300FN23O20S and a molecular weight of 3614.00 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID160547512
Molecular FormulaC218H300FN23O20S
Molecular Weight3614.00 g/mol
Exact Mass3611.29
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(C)c4)CC3)n(CCF)n2)cc1.CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(C)c4)CC3)n[nH]2)cc1.CCOc1ccc(Cc2nc(CC)c(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(C)c4)CC3)s2)cc1.CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2cccc(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C37H51FN4O3.C37H52N4O4.C37H51N3O3S.C36H48N4O4.C36H50N4O3.C35H48N4O3/c1-6-45-32-12-10-27(11-13-32)21-31-22-34(42(39-31)19-16-38)28-14-17-40(18-15-28)23-30-24-41(35(36(43)44)37(3,4)5)25-33(30)29-9-7-8-26(2)20-29;1-8-41-32(21-30(38-41)19-26-12-13-33(44-6)34(20-26)45-7)27-14-16-39(17-15-27)22-29-23-40(35(36(42)43)37(3,4)5)24-31(29)28-11-9-10-25(2)18-28;1-7-32-34(44-33(38-32)21-26-12-14-30(15-13-26)43-8-2)27-16-18-39(19-17-27)22-29-23-40(35(36(41)42)37(4,5)6)24-31(29)28-11-9-10-25(3)20-28;1-6-40-31(19-29(37-40)17-25-10-11-32-33(18-25)44-23-43-32)26-12-14-38(15-13-26)20-28-21-39(34(35(41)42)36(3,4)5)22-30(28)27-9-7-8-24(2)16-27;1-7-40-33(21-30(37-40)19-26-11-9-13-31(20-26)43-6)27-14-16-38(17-15-27)22-29-23-39(34(35(41)42)36(3,4)5)24-32(29)28-12-8-10-25(2)18-28;1-6-42-30-12-10-25(11-13-30)19-29-20-32(37-36-29)26-14-16-38(17-15-26)21-28-22-39(33(34(40)41)35(3,4)5)23-31(28)27-9-7-8-24(2)18-27/h7-13,20,22,28,30,33,35H,6,14-19,21,23-25H2,1-5H3,(H,43,44);9-13,18,20-21,27,29,31,35H,8,14-17,19,22-24H2,1-7H3,(H,42,43);9-15,20,27,29,31,35H,7-8,16-19,21-24H2,1-6H3,(H,41,42);7-11,16,18-19,26,28,30,34H,6,12-15,17,20-23H2,1-5H3,(H,41,42);8-13,18,20-21,27,29,32,34H,7,14-17,19,22-24H2,1-6H3,(H,41,42);7-13,18,20,26,28,31,33H,6,14-17,19,21-23H2,1-5H3,(H,36,37)(H,40,41)/t30-,33+,35-;2*29-,31+,35-;28-,30+,34-;29-,32+,34-;28-,31+,33-/m000000/s1
InChIKeyQXPWWCNJNXTLID-RDQZGBBNSA-N
XLogP38.39
TPSA449.37 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds63
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003614.00
LogP ≤ 538.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 160547512) is (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(C)c4)CC3)n(CCF)n2)cc1.CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(C)c4)CC3)n[nH]2)cc1.CCOc1ccc(Cc2nc(CC)c(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(C)c4)CC3)s2)cc1.CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2cccc(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is QXPWWCNJNXTLID-RDQZGBBNSA-N. The full InChI is InChI=1S/C37H51FN4O3.C37H52N4O4.C37H51N3O3S.C36H48N4O4.C36H50N4O3.C35H48N4O3/c1-6-45-32-12-10-27(11-13-32)21-31-22-34(42(39-31)19-16-38)28-14-17-40(18-15-28)23-30-24-41(35(36(43)44)37(3,4)5)25-33(30)29-9-7-8-26(2)20-29;1-8-41-32(21-30(38-41)19-26-12-13-33(44-6)34(20-26)45-7)27-14-16-39(17-15-27)22-29-23-40(35(36(42)43)37(3,4)5)24-31(29)28-11-9-10-25(2)18-28;1-7-32-34(44-33(38-32)21-26-12-14-30(15-13-26)43-8-2)27-16-18-39(19-17-27)22-29-23-40(35(36(41)42)37(4,5)6)24-31(29)28-11-9-10-25(3)20-28;1-6-40-31(19-29(37-40)17-25-10-11-32-33(18-25)44-23-43-32)26-12-14-38(15-13-26)20-28-21-39(34(35(41)42)36(3,4)5)22-30(28)27-9-7-8-24(2)16-27;1-7-40-33(21-30(37-40)19-26-11-9-13-31(20-26)43-6)27-14-16-38(17-15-27)22-29-23-39(34(35(41)42)36(3,4)5)24-32(29)28-12-8-10-25(2)18-28;1-6-42-30-12-10-25(11-13-30)19-29-20-32(37-36-29)26-14-16-38(17-15-26)21-28-22-39(33(34(40)41)35(3,4)5)23-31(28)27-9-7-8-24(2)18-27/h7-13,20,22,28,30,33,35H,6,14-19,21,23-25H2,1-5H3,(H,43,44);9-13,18,20-21,27,29,31,35H,8,14-17,19,22-24H2,1-7H3,(H,42,43);9-15,20,27,29,31,35H,7-8,16-19,21-24H2,1-6H3,(H,41,42);7-11,16,18-19,26,28,30,34H,6,12-15,17,20-23H2,1-5H3,(H,41,42);8-13,18,20-21,27,29,32,34H,7,14-17,19,22-24H2,1-6H3,(H,41,42);7-13,18,20,26,28,31,33H,6,14-17,19,21-23H2,1-5H3,(H,36,37)(H,40,41)/t30-,33+,35-;2*29-,31+,35-;28-,30+,34-;29-,32+,34-;28-,31+,33-/m000000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 3614.00 g/mol, XLogP of 38.39, 63 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[3-[(4-ethoxyphenyl)methyl]-1-(2-fluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 160547512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).