(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C260H385F4N37O41S13 — CID 158436596

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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 158436596) has the molecular formula C260H385F4N37O41S13 and a molecular weight of 5178.02 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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: 158436596
• Molecular Formula: C260H385F4N37O41S13
• Molecular Weight: 5178.02 g/mol
• Exact Mass: 5173.55
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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(CC(=O)[C@H]1CCCCN1C)CC1CC1)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]1CCCCN1C)C1CSC1)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]1CCCCN1C)C1CSC1)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]1CCCCN1C)C1CSC1)c1nc(C(=O)N[C@@H](Cc2nccs2)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)CC1CC1)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)CC1CC1)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]1CCCCN1C)CC1CC1)c1nc(C(=O)N[C@@H](Cc2ncccn2)CC(C)C)cs1
• InChI: InChI=1S/C40H57FN4O7S.2C38H56N6O7S.C37H56N6O5S.C36H52F3N5O5S3.C36H55N5O5S3.C35H53N5O5S3/c1-23(2)34(45(7)39(49)29(17-27-11-12-27)20-35(47)33-10-8-9-13-44(33)6)21-36(52-26(5)46)38-43-32(22-53-38)37(48)42-31(16-25(4)40(50)51)19-28-14-24(3)15-30(41)18-28;2*1-22(2)31(44(7)37(48)27(15-26-11-12-26)16-32(46)30-10-8-9-13-43(30)6)18-33(51-25(5)45)36-42-29(21-52-36)35(47)41-28(14-24(4)38(49)50)17-34-39-19-23(3)20-40-34;1-23(2)17-28(20-34-38-14-10-15-39-34)40-35(46)29-22-49-36(41-29)33(48-25(5)44)21-31(24(3)4)43(7)37(47)27(18-26-12-13-26)19-32(45)30-11-8-9-16-42(30)6;1-20(2)12-24(13-32-42-31(19-51-32)36(37,38)39)40-33(47)26-18-52-34(41-26)30(49-22(5)45)15-28(21(3)4)44(7)35(48)25(23-16-50-17-23)14-29(46)27-10-8-9-11-43(27)6;1-21(2)13-26(14-33-37-23(5)17-48-33)38-34(44)28-20-49-35(39-28)32(46-24(6)42)16-30(22(3)4)41(8)36(45)27(25-18-47-19-25)15-31(43)29-11-9-10-12-40(29)7;1-21(2)14-25(15-32-36-11-13-47-32)37-33(43)27-20-48-34(38-27)31(45-23(5)41)17-29(22(3)4)40(7)35(44)26(24-18-46-19-24)16-30(42)28-10-8-9-12-39(28)6/h14-15,18,22-23,25,27,29,31,33-34,36H,8-13,16-17,19-21H2,1-7H3,(H,42,48)(H,50,51);2*19-22,24,26-28,30-31,33H,8-18H2,1-7H3,(H,41,47)(H,49,50);10,14-15,22-24,26-28,30-31,33H,8-9,11-13,16-21H2,1-7H3,(H,40,46);18-21,23-25,27-28,30H,8-17H2,1-7H3,(H,40,47);17,20-22,25-27,29-30,32H,9-16,18-19H2,1-8H3,(H,38,44);11,13,20-22,24-26,28-29,31H,8-10,12,14-19H2,1-7H3,(H,37,43)/t25-,29+,31+,33+,34+,36+;24-,27?,28+,30+,31+,33+;24-,27+,28+,30+,31+,33+;27-,28-,30-,31-,33-;24-,25+,27-,28-,30-;26-,27+,29-,30-,32-;25-,26+,28-,29-,31-/m0001111/s1
• InChIKey: HCHNITKKVGLXJA-DXRWTFONSA-N
• XLogP: 41.09
• TPSA: 990.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 74
• Rotatable Bonds: 126
• Heavy Atoms: 355
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5178.02
LogP ≤ 5	41.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	74

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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 158436596) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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(CC(=O)[C@H]1CCCCN1C)CC1CC1)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]1CCCCN1C)C1CSC1)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]1CCCCN1C)C1CSC1)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]1CCCCN1C)C1CSC1)c1nc(C(=O)N[C@@H](Cc2nccs2)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)CC1CC1)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)CC1CC1)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]1CCCCN1C)CC1CC1)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-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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 HCHNITKKVGLXJA-DXRWTFONSA-N. The full InChI is InChI=1S/C40H57FN4O7S.2C38H56N6O7S.C37H56N6O5S.C36H52F3N5O5S3.C36H55N5O5S3.C35H53N5O5S3/c1-23(2)34(45(7)39(49)29(17-27-11-12-27)20-35(47)33-10-8-9-13-44(33)6)21-36(52-26(5)46)38-43-32(22-53-38)37(48)42-31(16-25(4)40(50)51)19-28-14-24(3)15-30(41)18-28;2*1-22(2)31(44(7)37(48)27(15-26-11-12-26)16-32(46)30-10-8-9-13-43(30)6)18-33(51-25(5)45)36-42-29(21-52-36)35(47)41-28(14-24(4)38(49)50)17-34-39-19-23(3)20-40-34;1-23(2)17-28(20-34-38-14-10-15-39-34)40-35(46)29-22-49-36(41-29)33(48-25(5)44)21-31(24(3)4)43(7)37(47)27(18-26-12-13-26)19-32(45)30-11-8-9-16-42(30)6;1-20(2)12-24(13-32-42-31(19-51-32)36(37,38)39)40-33(47)26-18-52-34(41-26)30(49-22(5)45)15-28(21(3)4)44(7)35(48)25(23-16-50-17-23)14-29(46)27-10-8-9-11-43(27)6;1-21(2)13-26(14-33-37-23(5)17-48-33)38-34(44)28-20-49-35(39-28)32(46-24(6)42)16-30(22(3)4)41(8)36(45)27(25-18-47-19-25)15-31(43)29-11-9-10-12-40(29)7;1-21(2)14-25(15-32-36-11-13-47-32)37-33(43)27-20-48-34(38-27)31(45-23(5)41)17-29(22(3)4)40(7)35(44)26(24-18-46-19-24)16-30(42)28-10-8-9-12-39(28)6/h14-15,18,22-23,25,27,29,31,33-34,36H,8-13,16-17,19-21H2,1-7H3,(H,42,48)(H,50,51);2*19-22,24,26-28,30-31,33H,8-18H2,1-7H3,(H,41,47)(H,49,50);10,14-15,22-24,26-28,30-31,33H,8-9,11-13,16-21H2,1-7H3,(H,40,46);18-21,23-25,27-28,30H,8-17H2,1-7H3,(H,40,47);17,20-22,25-27,29-30,32H,9-16,18-19H2,1-8H3,(H,38,44);11,13,20-22,24-26,28-29,31H,8-10,12,14-19H2,1-7H3,(H,37,43)/t25-,29+,31+,33+,34+,36+;24-,27?,28+,30+,31+,33+;24-,27+,28+,30+,31+,33+;27-,28-,30-,31-,33-;24-,25+,27-,28-,30-;26-,27+,29-,30-,32-;25-,26+,28-,29-,31-/m0001111/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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 5178.02 g/mol, XLogP of 41.09, 126 rotatable bonds, 10 hydrogen bond donors, and 74 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-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;bis((2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid);[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-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;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-1-[4-[[(2R)-4-methyl-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-(thietan-3-yl)butanoyl]amino]-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 158436596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).