(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C217H320F3N31O38S9 — CID 158347971

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 158347971) has the molecular formula C217H320F3N31O38S9 and a molecular weight of 4316.72 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• PubChem CID: 158347971
• Molecular Formula: C217H320F3N31O38S9
• Molecular Weight: 4316.72 g/mol
• Exact Mass: 4313.15
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• SMILES: CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1COCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2nc(C(F)(F)F)cs2)CC(C)C)cs1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1COCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2nc(C)cs2)CC(C)C)cs1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1COCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ncc(C)cn2)C[C@H](C)C(=O)O)cs1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1COCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2nccs2)CC(C)C)cs1.CCN1CCCC[C@@H]1C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C)C1CC1.CCN1CCCC[C@@H]1C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ncccn2)CC(C)C)cs1)C(C)C)C1CC1
• InChI: InChI=1S/C40H58N4O7S.C37H56N6O5S.C36H52N6O8S.C35H50F3N5O6S2.C35H53N5O6S2.C34H51N5O6S2/c1-8-44-18-10-9-11-33(44)35(46)21-31(29-16-17-29)39(48)43(7)34(24(2)3)22-36(51-27(6)45)38-42-32(23-52-38)37(47)41-30(19-26(5)40(49)50)20-28-14-12-25(4)13-15-28;1-8-43-17-10-9-12-30(43)32(45)20-28(26-13-14-26)37(47)42(7)31(24(4)5)21-33(48-25(6)44)36-41-29(22-49-36)35(46)40-27(18-23(2)3)19-34-38-15-11-16-39-34;1-20(2)28(42(7)35(46)26(24-8-9-24)14-30(44)29-18-49-11-10-41(29)6)15-31(50-23(5)43)34-40-27(19-51-34)33(45)39-25(12-22(4)36(47)48)13-32-37-16-21(3)17-38-32;1-19(2)12-23(13-31-41-30(18-50-31)35(36,37)38)39-32(46)25-17-51-33(40-25)29(49-21(5)44)15-26(20(3)4)43(7)34(47)24(22-8-9-22)14-28(45)27-16-48-11-10-42(27)6;1-20(2)13-25(14-32-36-22(5)18-47-32)37-33(43)27-19-48-34(38-27)31(46-23(6)41)16-28(21(3)4)40(8)35(44)26(24-9-10-24)15-30(42)29-17-45-12-11-39(29)7;1-20(2)14-24(15-31-35-10-13-46-31)36-32(42)26-19-47-33(37-26)30(45-22(5)40)17-27(21(3)4)39(7)34(43)25(23-8-9-23)16-29(41)28-18-44-12-11-38(28)6/h12-15,23-24,26,29-31,33-34,36H,8-11,16-22H2,1-7H3,(H,41,47)(H,49,50);11,15-16,22-24,26-28,30-31,33H,8-10,12-14,17-21H2,1-7H3,(H,40,46);16-17,19-20,22,24-26,28-29,31H,8-15,18H2,1-7H3,(H,39,45)(H,47,48);17-20,22-24,26-27,29H,8-16H2,1-7H3,(H,39,46);18-21,24-26,28-29,31H,9-17H2,1-8H3,(H,37,43);10,13,19-21,23-25,27-28,30H,8-9,11-12,14-18H2,1-7H3,(H,36,42)/t26-,30+,31-,33+,34+,36+;27-,28+,30-,31-,33-;22-,25+,26-,28+,29+,31+;23-,24+,26-,27-,29-;25-,26+,28-,29-,31-;24-,25+,27-,28-,30-/m010111/s1
• InChIKey: GRYTUKHTKVZIEA-JOLNBBDSSA-N
• XLogP: 31.05
• TPSA: 855.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 64
• Rotatable Bonds: 106
• Heavy Atoms: 298
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4316.72
LogP ≤ 5	31.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	64

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 158347971) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1COCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2nc(C(F)(F)F)cs2)CC(C)C)cs1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1COCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2nc(C)cs2)CC(C)C)cs1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1COCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ncc(C)cn2)C[C@H](C)C(=O)O)cs1.CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1COCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2nccs2)CC(C)C)cs1.CCN1CCCC[C@@H]1C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)O)cs1)C(C)C)C1CC1.CCN1CCCC[C@@H]1C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ncccn2)CC(C)C)cs1)C(C)C)C1CC1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The InChIKey is GRYTUKHTKVZIEA-JOLNBBDSSA-N. The full InChI is InChI=1S/C40H58N4O7S.C37H56N6O5S.C36H52N6O8S.C35H50F3N5O6S2.C35H53N5O6S2.C34H51N5O6S2/c1-8-44-18-10-9-11-33(44)35(46)21-31(29-16-17-29)39(48)43(7)34(24(2)3)22-36(51-27(6)45)38-42-32(23-52-38)37(47)41-30(19-26(5)40(49)50)20-28-14-12-25(4)13-15-28;1-8-43-17-10-9-12-30(43)32(45)20-28(26-13-14-26)37(47)42(7)31(24(4)5)21-33(48-25(6)44)36-41-29(22-49-36)35(46)40-27(18-23(2)3)19-34-38-15-11-16-39-34;1-20(2)28(42(7)35(46)26(24-8-9-24)14-30(44)29-18-49-11-10-41(29)6)15-31(50-23(5)43)34-40-27(19-51-34)33(45)39-25(12-22(4)36(47)48)13-32-37-16-21(3)17-38-32;1-19(2)12-23(13-31-41-30(18-50-31)35(36,37)38)39-32(46)25-17-51-33(40-25)29(49-21(5)44)15-26(20(3)4)43(7)34(47)24(22-8-9-22)14-28(45)27-16-48-11-10-42(27)6;1-20(2)13-25(14-32-36-22(5)18-47-32)37-33(43)27-19-48-34(38-27)31(46-23(6)41)16-28(21(3)4)40(8)35(44)26(24-9-10-24)15-30(42)29-17-45-12-11-39(29)7;1-20(2)14-24(15-31-35-10-13-46-31)36-32(42)26-19-47-33(37-26)30(45-22(5)40)17-27(21(3)4)39(7)34(43)25(23-8-9-23)16-29(41)28-18-44-12-11-38(28)6/h12-15,23-24,26,29-31,33-34,36H,8-11,16-22H2,1-7H3,(H,41,47)(H,49,50);11,15-16,22-24,26-28,30-31,33H,8-10,12-14,17-21H2,1-7H3,(H,40,46);16-17,19-20,22,24-26,28-29,31H,8-15,18H2,1-7H3,(H,39,45)(H,47,48);17-20,22-24,26-27,29H,8-16H2,1-7H3,(H,39,46);18-21,24-26,28-29,31H,9-17H2,1-8H3,(H,37,43);10,13,19-21,23-25,27-28,30H,8-9,11-12,14-18H2,1-7H3,(H,36,42)/t26-,30+,31-,33+,34+,36+;27-,28+,30-,31-,33-;22-,25+,26-,28+,29+,31+;23-,24+,26-,27-,29-;25-,26+,28-,29-,31-;24-,25+,27-,28-,30-/m010111/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 4316.72 g/mol, XLogP of 31.05, 106 rotatable bonds, 8 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-ethylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyrimidin-2-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(3R)-4-methylmorpholin-3-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 158347971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).