(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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

C₂₃₀H₃₃₁F₂N₂₇O₃₆S₆ — CID 158724739

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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 (PubChem CID 158724739) has the molecular formula C₂₃₀H₃₃₁F₂N₂₇O₃₆S₆ and a molecular weight of 4280.73 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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
• PubChem CID: 158724739
• Molecular Formula: C₂₃₀H₃₃₁F₂N₂₇O₃₆S₆
• Molecular Weight: 4280.73 g/mol
• Exact Mass: 4277.32
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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
• SMILES: CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2cc(C)cc(F)c2)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)C=CC3)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccccc2F)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccncc2)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ncccn2)CC(C)C)cs1
• InChI: InChI=1S/C41H56N4O7S.C39H55FN4O7S.C39H56N4O7S.C38H55FN4O5S.C37H55N5O5S.C36H54N6O5S/c1-24(2)35(45(6)40(49)32(29-15-16-29)21-36(47)34-12-7-8-17-44(34)5)22-37(52-26(4)46)39-43-33(23-53-39)38(48)42-31(18-25(3)41(50)51)20-27-13-14-28-10-9-11-30(28)19-27;1-22(2)33(44(7)38(48)30(27-11-12-27)19-34(46)32-10-8-9-13-43(32)6)20-35(51-25(5)45)37-42-31(21-52-37)36(47)41-29(16-24(4)39(49)50)18-26-14-23(3)15-28(40)17-26;1-23(2)33(43(7)38(47)30(28-15-16-28)20-34(45)32-10-8-9-17-42(32)6)21-35(50-26(5)44)37-41-31(22-51-37)36(46)40-29(18-25(4)39(48)49)19-27-13-11-24(3)12-14-27;1-23(2)18-28(19-27-12-8-9-13-30(27)39)40-36(46)31-22-49-37(41-31)35(48-25(5)44)21-33(24(3)4)43(7)38(47)29(26-15-16-26)20-34(45)32-14-10-11-17-42(32)6;1-23(2)18-28(19-26-13-15-38-16-14-26)39-35(45)30-22-48-36(40-30)34(47-25(5)43)21-32(24(3)4)42(7)37(46)29(27-11-12-27)20-33(44)31-10-8-9-17-41(31)6;1-22(2)17-26(18-33-37-14-10-15-38-33)39-34(45)28-21-48-35(40-28)32(47-24(5)43)20-30(23(3)4)42(7)36(46)27(25-12-13-25)19-31(44)29-11-8-9-16-41(29)6/h9,11,13-14,19,23-25,29,31-32,34-35,37H,7-8,10,12,15-18,20-22H2,1-6H3,(H,42,48)(H,50,51);14-15,17,21-22,24,27,29-30,32-33,35H,8-13,16,18-20H2,1-7H3,(H,41,47)(H,49,50);11-14,22-23,25,28-30,32-33,35H,8-10,15-21H2,1-7H3,(H,40,46)(H,48,49);8-9,12-13,22-24,26,28-29,32-33,35H,10-11,14-21H2,1-7H3,(H,40,46);13-16,22-24,27-29,31-32,34H,8-12,17-21H2,1-7H3,(H,39,45);10,14-15,21-23,25-27,29-30,32H,8-9,11-13,16-20H2,1-7H3,(H,39,45)/t25-,31+,32-,34+,35+,37+;24-,29+,30-,32+,33+,35+;25-,29+,30-,32+,33+,35+;28-,29+,32-,33-,35-;28-,29+,31-,32-,34-;26-,27+,29-,30-,32-/m000111/s1
• InChIKey: IKIXWAJOOIZZPU-GOMFYDERSA-N
• XLogP: 35.71
• TPSA: 804.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 54
• Rotatable Bonds: 105
• Heavy Atoms: 301
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4280.73
LogP ≤ 5	35.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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 (CID 158724739) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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 is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2cc(C)cc(F)c2)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)C=CC3)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccccc2F)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ccncc2)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]1CCCCN1C)C1CC1)c1nc(C(=O)N[C@@H](Cc2ncccn2)CC(C)C)cs1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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?

The InChIKey is IKIXWAJOOIZZPU-GOMFYDERSA-N. The full InChI is InChI=1S/C41H56N4O7S.C39H55FN4O7S.C39H56N4O7S.C38H55FN4O5S.C37H55N5O5S.C36H54N6O5S/c1-24(2)35(45(6)40(49)32(29-15-16-29)21-36(47)34-12-7-8-17-44(34)5)22-37(52-26(4)46)39-43-33(23-53-39)38(48)42-31(18-25(3)41(50)51)20-27-13-14-28-10-9-11-30(28)19-27;1-22(2)33(44(7)38(48)30(27-11-12-27)19-34(46)32-10-8-9-13-43(32)6)20-35(51-25(5)45)37-42-31(21-52-37)36(47)41-29(16-24(4)39(49)50)18-26-14-23(3)15-28(40)17-26;1-23(2)33(43(7)38(47)30(28-15-16-28)20-34(45)32-10-8-9-17-42(32)6)21-35(50-26(5)44)37-41-31(22-51-37)36(46)40-29(18-25(4)39(48)49)19-27-13-11-24(3)12-14-27;1-23(2)18-28(19-27-12-8-9-13-30(27)39)40-36(46)31-22-49-37(41-31)35(48-25(5)44)21-33(24(3)4)43(7)38(47)29(26-15-16-26)20-34(45)32-14-10-11-17-42(32)6;1-23(2)18-28(19-26-13-15-38-16-14-26)39-35(45)30-22-48-36(40-30)34(47-25(5)43)21-32(24(3)4)42(7)37(46)29(27-11-12-27)20-33(44)31-10-8-9-17-41(31)6;1-22(2)17-26(18-33-37-14-10-15-38-33)39-34(45)28-21-48-35(40-28)32(47-24(5)43)20-30(23(3)4)42(7)36(46)27(25-12-13-25)19-31(44)29-11-8-9-16-41(29)6/h9,11,13-14,19,23-25,29,31-32,34-35,37H,7-8,10,12,15-18,20-22H2,1-6H3,(H,42,48)(H,50,51);14-15,17,21-22,24,27,29-30,32-33,35H,8-13,16,18-20H2,1-7H3,(H,41,47)(H,49,50);11-14,22-23,25,28-30,32-33,35H,8-10,15-21H2,1-7H3,(H,40,46)(H,48,49);8-9,12-13,22-24,26,28-29,32-33,35H,10-11,14-21H2,1-7H3,(H,40,46);13-16,22-24,27-29,31-32,34H,8-12,17-21H2,1-7H3,(H,39,45);10,14-15,21-23,25-27,29-30,32H,8-9,11-13,16-20H2,1-7H3,(H,39,45)/t25-,31+,32-,34+,35+,37+;24-,29+,30-,32+,33+,35+;25-,29+,30-,32+,33+,35+;28-,29+,32-,33-,35-;28-,29+,31-,32-,34-;26-,27+,29-,30-,32-/m000111/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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 has a molecular weight of 4280.73 g/mol, XLogP of 35.71, 105 rotatable bonds, 9 hydrogen bond donors, and 54 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-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-fluoro-5-methylphenyl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(1H-inden-5-yl)-2-methylpentanoic acid;(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-1-[4-[[(2R)-1-(2-fluorophenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-pyridin-4-ylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S)-2-cyclopropyl-4-[(2R)-1-methylpiperidin-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 is sourced from PubChem (CID 158724739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158724739 — identifiers, structure, computed properties (public domain)

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