(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

C200H291FN21O14S2+ — CID 158829794

IUPAC(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCC[N+]1=C(C2CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC2)C2CCCCC2=N1.CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc2n(c1C1CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC1)CCCC2.CCc1nn2c(c1C1CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC1)CCCC2.CCn1nc2ccccc2c1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.Cc1cccc([C@H]2C[C@@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C36H49N3O2S.3C33H50N4O2.C33H46N4O2.C32H45FN2O4S/c1-6-32-35(42-33(37-32)20-26-12-8-7-9-13-26)27-15-17-39(18-16-27)23-29-21-30(38(5)34(24(2)3)36(40)41)22-31(29)28-14-10-11-25(4)19-28;1-6-29-31(30-12-7-8-15-37(30)34-29)24-13-16-36(17-14-24)21-26-19-27(35(5)32(22(2)3)33(38)39)20-28(26)25-11-9-10-23(4)18-25;1-6-29-32(37-15-8-7-12-30(37)34-29)24-13-16-36(17-14-24)21-26-19-27(35(5)31(22(2)3)33(38)39)20-28(26)25-11-9-10-23(4)18-25;2*1-6-37-32(28-12-7-8-13-30(28)34-37)24-14-16-36(17-15-24)21-26-19-27(35(5)31(22(2)3)33(38)39)20-29(26)25-11-9-10-23(4)18-25;1-22(2)31(32(36)37)34(4)28-19-26(30(20-28)25-7-5-6-23(3)18-25)21-35-15-12-24(13-16-35)14-17-40(38,39)29-10-8-27(33)9-11-29/h7-14,19,24,27,29-31,34H,6,15-18,20-23H2,1-5H3,(H,40,41);9-11,18,22,24,26-28,32H,6-8,12-17,19-21H2,1-5H3,(H,38,39);9-11,18,22,24,26-28,31H,6-8,12-17,19-21H2,1-5H3,(H,38,39);9-11,18,22,24,26-29,31H,6-8,12-17,19-21H2,1-5H3;7-13,18,22,24,26-27,29,31H,6,14-17,19-21H2,1-5H3,(H,38,39);5-11,18,22,24,26,28,30-31H,12-17,19-21H2,1-4H3,(H,36,37)/p+1/t29-,30+,31-,34-;26-,27+,28-,32-;26-,27+,28-,31-;26-,27+,28?,29-,31-;26-,27+,29-,31-;26-,28+,30-,31-/m111111/s1
InChIKeyVSXLDESYOLLSOE-IHFHNCMISA-O
MW3296.79 g/mol
LogP36.54
Rot. Bonds58

About (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (PubChem CID 158829794) has the molecular formula C200H291FN21O14S2+ and a molecular weight of 3296.79 g/mol. Its IUPAC name is (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
PubChem CID158829794
Molecular FormulaC200H291FN21O14S2+
Molecular Weight3296.79 g/mol
Exact Mass3294.21
IUPAC Name(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCC[N+]1=C(C2CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC2)C2CCCCC2=N1.CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc2n(c1C1CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC1)CCCC2.CCc1nn2c(c1C1CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC1)CCCC2.CCn1nc2ccccc2c1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.Cc1cccc([C@H]2C[C@@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C36H49N3O2S.3C33H50N4O2.C33H46N4O2.C32H45FN2O4S/c1-6-32-35(42-33(37-32)20-26-12-8-7-9-13-26)27-15-17-39(18-16-27)23-29-21-30(38(5)34(24(2)3)36(40)41)22-31(29)28-14-10-11-25(4)19-28;1-6-29-31(30-12-7-8-15-37(30)34-29)24-13-16-36(17-14-24)21-26-19-27(35(5)32(22(2)3)33(38)39)20-28(26)25-11-9-10-23(4)18-25;1-6-29-32(37-15-8-7-12-30(37)34-29)24-13-16-36(17-14-24)21-26-19-27(35(5)31(22(2)3)33(38)39)20-28(26)25-11-9-10-23(4)18-25;2*1-6-37-32(28-12-7-8-13-30(28)34-37)24-14-16-36(17-15-24)21-26-19-27(35(5)31(22(2)3)33(38)39)20-29(26)25-11-9-10-23(4)18-25;1-22(2)31(32(36)37)34(4)28-19-26(30(20-28)25-7-5-6-23(3)18-25)21-35-15-12-24(13-16-35)14-17-40(38,39)29-10-8-27(33)9-11-29/h7-14,19,24,27,29-31,34H,6,15-18,20-23H2,1-5H3,(H,40,41);9-11,18,22,24,26-28,32H,6-8,12-17,19-21H2,1-5H3,(H,38,39);9-11,18,22,24,26-28,31H,6-8,12-17,19-21H2,1-5H3,(H,38,39);9-11,18,22,24,26-29,31H,6-8,12-17,19-21H2,1-5H3;7-13,18,22,24,26-27,29,31H,6,14-17,19-21H2,1-5H3,(H,38,39);5-11,18,22,24,26,28,30-31H,12-17,19-21H2,1-4H3,(H,36,37)/p+1/t29-,30+,31-,34-;26-,27+,28-,32-;26-,27+,28-,31-;26-,27+,28?,29-,31-;26-,27+,29-,31-;26-,28+,30-,31-/m111111/s1
InChIKeyVSXLDESYOLLSOE-IHFHNCMISA-O
XLogP36.54
TPSA378.54 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds58
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003296.79
LogP ≤ 536.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CID 158829794) is (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is CC[N+]1=C(C2CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC2)C2CCCCC2=N1.CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.CCc1nc2n(c1C1CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC1)CCCC2.CCc1nn2c(c1C1CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(C)c3)CC1)CCCC2.CCn1nc2ccccc2c1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1.Cc1cccc([C@H]2C[C@@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is VSXLDESYOLLSOE-IHFHNCMISA-O. The full InChI is InChI=1S/C36H49N3O2S.3C33H50N4O2.C33H46N4O2.C32H45FN2O4S/c1-6-32-35(42-33(37-32)20-26-12-8-7-9-13-26)27-15-17-39(18-16-27)23-29-21-30(38(5)34(24(2)3)36(40)41)22-31(29)28-14-10-11-25(4)19-28;1-6-29-31(30-12-7-8-15-37(30)34-29)24-13-16-36(17-14-24)21-26-19-27(35(5)32(22(2)3)33(38)39)20-28(26)25-11-9-10-23(4)18-25;1-6-29-32(37-15-8-7-12-30(37)34-29)24-13-16-36(17-14-24)21-26-19-27(35(5)31(22(2)3)33(38)39)20-28(26)25-11-9-10-23(4)18-25;2*1-6-37-32(28-12-7-8-13-30(28)34-37)24-14-16-36(17-15-24)21-26-19-27(35(5)31(22(2)3)33(38)39)20-29(26)25-11-9-10-23(4)18-25;1-22(2)31(32(36)37)34(4)28-19-26(30(20-28)25-7-5-6-23(3)18-25)21-35-15-12-24(13-16-35)14-17-40(38,39)29-10-8-27(33)9-11-29/h7-14,19,24,27,29-31,34H,6,15-18,20-23H2,1-5H3,(H,40,41);9-11,18,22,24,26-28,32H,6-8,12-17,19-21H2,1-5H3,(H,38,39);9-11,18,22,24,26-28,31H,6-8,12-17,19-21H2,1-5H3,(H,38,39);9-11,18,22,24,26-29,31H,6-8,12-17,19-21H2,1-5H3;7-13,18,22,24,26-27,29,31H,6,14-17,19-21H2,1-5H3,(H,38,39);5-11,18,22,24,26,28,30-31H,12-17,19-21H2,1-4H3,(H,36,37)/p+1/t29-,30+,31-,34-;26-,27+,28-,32-;26-,27+,28-,31-;26-,27+,28?,29-,31-;26-,27+,29-,31-;26-,28+,30-,31-/m111111/s1.
What are the key properties of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 3296.79 g/mol, XLogP of 36.54, 58 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethylindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydro-3aH-indazol-2-ium-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 158829794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).