(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane

C258H360F2N28O16 — CID 159289352

IUPAC(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane
SMILESC.CC[C@@H](C)C(C(=O)O)N(C)[C@H]1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CCn1nc(Cc2ccc(C)cc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N[C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C38H54N4O4.C37H50N4O2.2C37H52N4O2.C36H48F2N4O2.2C36H50N4O2.CH4/c1-8-42-34(22-31(39-42)19-27-12-13-35(45-6)36(20-27)46-7)28-14-16-41(17-15-28)24-30-21-32(40(5)37(25(2)3)38(43)44)23-33(30)29-11-9-10-26(4)18-29;1-2-41-36(24-32(38-41)22-28-12-6-3-7-13-28)30-18-20-39(21-19-30)26-31-23-34(25-35(31)29-14-8-4-9-15-29)40(27-37(42)43)33-16-10-5-11-17-33;1-7-41-35(22-32(38-41)20-28-13-11-26(4)12-14-28)29-15-17-40(18-16-29)24-31-21-33(39(6)36(25(2)3)37(42)43)23-34(31)30-10-8-9-27(5)19-30;1-6-27(4)36(37(42)43)39(5)33-22-31(34(24-33)30-15-11-12-26(3)20-30)25-40-18-16-29(17-19-40)35-23-32(38-41(35)7-2)21-28-13-9-8-10-14-28;1-6-42-34(20-29(39-42)17-25-10-11-32(37)33(38)18-25)26-12-14-41(15-13-26)22-28-19-30(40(5)35(23(2)3)36(43)44)21-31(28)27-9-7-8-24(4)16-27;1-6-40-33(23-31(38-40)20-26-12-8-7-9-13-26)27-15-17-39(18-16-27)24-29-21-30(37-34(35(41)42)36(3,4)5)22-32(29)28-14-10-11-25(2)19-28;1-6-40-34(22-31(37-40)20-27-12-8-7-9-13-27)28-15-17-39(18-16-28)24-30-21-32(38(5)35(25(2)3)36(41)42)23-33(30)29-14-10-11-26(4)19-29;/h9-13,18,20,22,25,28,30,32-33,37H,8,14-17,19,21,23-24H2,1-7H3,(H,43,44);3-4,6-9,12-15,24,30-31,33-35H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);8-14,19,22,25,29,31,33-34,36H,7,15-18,20-21,23-24H2,1-6H3,(H,42,43);8-15,20,23,27,29,31,33-34,36H,6-7,16-19,21-22,24-25H2,1-5H3,(H,42,43);7-11,16,18,20,23,26,28,30-31,35H,6,12-15,17,19,21-22H2,1-5H3,(H,43,44);7-14,19,23,27,29-30,32,34,37H,6,15-18,20-22,24H2,1-5H3,(H,41,42);7-14,19,22,25,28,30,32-33,35H,6,15-18,20-21,23-24H2,1-5H3,(H,41,42);1H4/t30-,32?,33-,37-;31-,34?,35-;31-,33+,34-,36-;27-,31-,33+,34-,36?;28-,30+,31-,35-;29-,30+,32-,34+;30-,32+,33-,35-;/m1111111./s1
InChIKeyKZXJOQTUCZTXAJ-LUONBUNASA-N
MW4147.89 g/mol
LogP48.14
Rot. Bonds79

About (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane

(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane (PubChem CID 159289352) has the molecular formula C258H360F2N28O16 and a molecular weight of 4147.89 g/mol. Its IUPAC name is (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane.

Molecular Properties

Compound Name(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane
PubChem CID159289352
Molecular FormulaC258H360F2N28O16
Molecular Weight4147.89 g/mol
Exact Mass4144.82
IUPAC Name(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane
SMILESC.CC[C@@H](C)C(C(=O)O)N(C)[C@H]1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CCn1nc(Cc2ccc(C)cc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N[C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C38H54N4O4.C37H50N4O2.2C37H52N4O2.C36H48F2N4O2.2C36H50N4O2.CH4/c1-8-42-34(22-31(39-42)19-27-12-13-35(45-6)36(20-27)46-7)28-14-16-41(17-15-28)24-30-21-32(40(5)37(25(2)3)38(43)44)23-33(30)29-11-9-10-26(4)18-29;1-2-41-36(24-32(38-41)22-28-12-6-3-7-13-28)30-18-20-39(21-19-30)26-31-23-34(25-35(31)29-14-8-4-9-15-29)40(27-37(42)43)33-16-10-5-11-17-33;1-7-41-35(22-32(38-41)20-28-13-11-26(4)12-14-28)29-15-17-40(18-16-29)24-31-21-33(39(6)36(25(2)3)37(42)43)23-34(31)30-10-8-9-27(5)19-30;1-6-27(4)36(37(42)43)39(5)33-22-31(34(24-33)30-15-11-12-26(3)20-30)25-40-18-16-29(17-19-40)35-23-32(38-41(35)7-2)21-28-13-9-8-10-14-28;1-6-42-34(20-29(39-42)17-25-10-11-32(37)33(38)18-25)26-12-14-41(15-13-26)22-28-19-30(40(5)35(23(2)3)36(43)44)21-31(28)27-9-7-8-24(4)16-27;1-6-40-33(23-31(38-40)20-26-12-8-7-9-13-26)27-15-17-39(18-16-27)24-29-21-30(37-34(35(41)42)36(3,4)5)22-32(29)28-14-10-11-25(2)19-28;1-6-40-34(22-31(37-40)20-27-12-8-7-9-13-27)28-15-17-39(18-16-28)24-30-21-32(38(5)35(25(2)3)36(41)42)23-33(30)29-14-10-11-26(4)19-29;/h9-13,18,20,22,25,28,30,32-33,37H,8,14-17,19,21,23-24H2,1-7H3,(H,43,44);3-4,6-9,12-15,24,30-31,33-35H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);8-14,19,22,25,29,31,33-34,36H,7,15-18,20-21,23-24H2,1-6H3,(H,42,43);8-15,20,23,27,29,31,33-34,36H,6-7,16-19,21-22,24-25H2,1-5H3,(H,42,43);7-11,16,18,20,23,26,28,30-31,35H,6,12-15,17,19,21-22H2,1-5H3,(H,43,44);7-14,19,23,27,29-30,32,34,37H,6,15-18,20-22,24H2,1-5H3,(H,41,42);7-14,19,22,25,28,30,32-33,35H,6,15-18,20-21,23-24H2,1-5H3,(H,41,42);1H4/t30-,32?,33-,37-;31-,34?,35-;31-,33+,34-,36-;27-,31-,33+,34-,36?;28-,30+,31-,35-;29-,30+,32-,34+;30-,32+,33-,35-;/m1111111./s1
InChIKeyKZXJOQTUCZTXAJ-LUONBUNASA-N
XLogP48.14
TPSA458.45 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds79
Heavy Atoms304
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004147.89
LogP ≤ 548.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Analyze (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane?
The IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane (CID 159289352) is (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane.
What is the SMILES notation for (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane?
The canonical SMILES for (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane is C.CC[C@@H](C)C(C(=O)O)N(C)[C@H]1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(C)c2)C1.CCn1nc(Cc2ccc(C)cc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2C[C@H](N[C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.
What is the InChIKey of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane?
The InChIKey is KZXJOQTUCZTXAJ-LUONBUNASA-N. The full InChI is InChI=1S/C38H54N4O4.C37H50N4O2.2C37H52N4O2.C36H48F2N4O2.2C36H50N4O2.CH4/c1-8-42-34(22-31(39-42)19-27-12-13-35(45-6)36(20-27)46-7)28-14-16-41(17-15-28)24-30-21-32(40(5)37(25(2)3)38(43)44)23-33(30)29-11-9-10-26(4)18-29;1-2-41-36(24-32(38-41)22-28-12-6-3-7-13-28)30-18-20-39(21-19-30)26-31-23-34(25-35(31)29-14-8-4-9-15-29)40(27-37(42)43)33-16-10-5-11-17-33;1-7-41-35(22-32(38-41)20-28-13-11-26(4)12-14-28)29-15-17-40(18-16-29)24-31-21-33(39(6)36(25(2)3)37(42)43)23-34(31)30-10-8-9-27(5)19-30;1-6-27(4)36(37(42)43)39(5)33-22-31(34(24-33)30-15-11-12-26(3)20-30)25-40-18-16-29(17-19-40)35-23-32(38-41(35)7-2)21-28-13-9-8-10-14-28;1-6-42-34(20-29(39-42)17-25-10-11-32(37)33(38)18-25)26-12-14-41(15-13-26)22-28-19-30(40(5)35(23(2)3)36(43)44)21-31(28)27-9-7-8-24(4)16-27;1-6-40-33(23-31(38-40)20-26-12-8-7-9-13-26)27-15-17-39(18-16-27)24-29-21-30(37-34(35(41)42)36(3,4)5)22-32(29)28-14-10-11-25(2)19-28;1-6-40-34(22-31(37-40)20-27-12-8-7-9-13-27)28-15-17-39(18-16-28)24-30-21-32(38(5)35(25(2)3)36(41)42)23-33(30)29-14-10-11-26(4)19-29;/h9-13,18,20,22,25,28,30,32-33,37H,8,14-17,19,21,23-24H2,1-7H3,(H,43,44);3-4,6-9,12-15,24,30-31,33-35H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);8-14,19,22,25,29,31,33-34,36H,7,15-18,20-21,23-24H2,1-6H3,(H,42,43);8-15,20,23,27,29,31,33-34,36H,6-7,16-19,21-22,24-25H2,1-5H3,(H,42,43);7-11,16,18,20,23,26,28,30-31,35H,6,12-15,17,19,21-22H2,1-5H3,(H,43,44);7-14,19,23,27,29-30,32,34,37H,6,15-18,20-22,24H2,1-5H3,(H,41,42);7-14,19,22,25,28,30,32-33,35H,6,15-18,20-21,23-24H2,1-5H3,(H,41,42);1H4/t30-,32?,33-,37-;31-,34?,35-;31-,33+,34-,36-;27-,31-,33+,34-,36?;28-,30+,31-,35-;29-,30+,32-,34+;30-,32+,33-,35-;/m1111111./s1.
What are the key properties of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane?
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane has a molecular weight of 4147.89 g/mol, XLogP of 48.14, 79 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]amino]-3,3-dimethylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid;2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;methane is sourced from PubChem (CID 159289352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).