sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde

C218H277Br5F3N34NaO30S3 — CID 167587317

About sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde

sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 167587317) has the molecular formula C218H277Br5F3N34NaO30S3 and a molecular weight of 4429.53 g/mol. Its IUPAC name is sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167587317
• Molecular Formula: C218H277Br5F3N34NaO30S3
• Molecular Weight: 4429.53 g/mol
• Exact Mass: 4421.61
• IUPAC Name: sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCN2CCC(CN(c3ccc(-n4ccnc4)c(Br)c3)c3cc(-c4c(C)noc4C)ccc3C)CC2)C(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)CC1.CCCOCC(=O)OC(C)(C)C.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCN(CCOCC(=O)O)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCN(CCOCC(=O)OC(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCNCC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ncc(-c2c(C)noc2C)cc1Nc1ccc(-n2ccnc2)c(Br)c1.O=CC(F)(F)F.[H-].[Na+]
• InChI: InChI=1S/C56H68BrN9O7S.C35H44BrN5O4.C31H36BrN5O4.C27H30BrN5O.C25H34N4O4S.C20H18BrN5O.C12H23NO5S.C9H18O3.C2HF3O.CH4.Na.H/c1-34-10-11-43(51-36(3)62-73-38(51)5)26-48(34)65(44-16-17-47(46(57)27-44)64-23-20-58-32-64)29-40-18-21-63(22-19-40)24-25-71-31-50(68)61-53(56(7,8)9)55(70)66-30-45(72-39(6)67)28-49(66)54(69)60-35(2)41-12-14-42(15-13-41)52-37(4)59-33-74-52;1-24-7-8-28(34-25(2)38-45-26(34)3)19-32(24)41(29-9-10-31(30(36)20-29)40-16-13-37-23-40)21-27-11-14-39(15-12-27)17-18-43-22-33(42)44-35(4,5)6;1-21-4-5-25(31-22(2)34-41-23(31)3)16-29(21)37(26-6-7-28(27(32)17-26)36-13-10-33-20-36)18-24-8-11-35(12-9-24)14-15-40-19-30(38)39;1-18-4-5-22(27-19(2)31-34-20(27)3)14-26(18)33(16-21-8-10-29-11-9-21)23-6-7-25(24(28)15-23)32-13-12-30-17-32;1-14(17-7-9-18(10-8-17)21-15(2)27-13-34-21)28-23(31)20-11-19(33-16(3)30)12-29(20)24(32)22(26)25(4,5)6;1-12-18(8-15(10-23-12)20-13(2)25-27-14(20)3)24-16-4-5-19(17(21)9-16)26-7-6-22-11-26;1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16;1-5-6-11-7-8(10)12-9(2,3)4;3-2(4,5)1-6;;;/h10-17,20,23,26-27,32-33,35,40,45,49,53H,18-19,21-22,24-25,28-31H2,1-9H3,(H,60,69)(H,61,68);7-10,13,16,19-20,23,27H,11-12,14-15,17-18,21-22H2,1-6H3;4-7,10,13,16-17,20,24H,8-9,11-12,14-15,18-19H2,1-3H3,(H,38,39);4-7,12-15,17,21,29H,8-11,16H2,1-3H3;7-10,13-14,19-20,22H,11-12,26H2,1-6H3,(H,28,31);4-11,24H,1-3H3;10H,5-9H2,1-4H3;5-7H2,1-4H3;1H;1H4;;/q;;;;;;;;;;+1;-1/t35-,45+,49-,53+;;;;14-,19+,20-,22+;;;;;;;/m0...0......./s1
• InChIKey: HBQOOCIEMDUDLE-NDKVVTIHSA-N
• XLogP: 39.82
• TPSA: 728.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 59
• Rotatable Bonds: 63
• Heavy Atoms: 294
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4429.53
LogP ≤ 5	39.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	59

Frequently Asked Questions

What is the IUPAC name of sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde (CID 167587317) is sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde is C.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCN2CCC(CN(c3ccc(-n4ccnc4)c(Br)c3)c3cc(-c4c(C)noc4C)ccc3C)CC2)C(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)CC1.CCCOCC(=O)OC(C)(C)C.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCN(CCOCC(=O)O)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCN(CCOCC(=O)OC(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCNCC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ncc(-c2c(C)noc2C)cc1Nc1ccc(-n2ccnc2)c(Br)c1.O=CC(F)(F)F.[H-].[Na+].

What is the InChIKey of sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is HBQOOCIEMDUDLE-NDKVVTIHSA-N. The full InChI is InChI=1S/C56H68BrN9O7S.C35H44BrN5O4.C31H36BrN5O4.C27H30BrN5O.C25H34N4O4S.C20H18BrN5O.C12H23NO5S.C9H18O3.C2HF3O.CH4.Na.H/c1-34-10-11-43(51-36(3)62-73-38(51)5)26-48(34)65(44-16-17-47(46(57)27-44)64-23-20-58-32-64)29-40-18-21-63(22-19-40)24-25-71-31-50(68)61-53(56(7,8)9)55(70)66-30-45(72-39(6)67)28-49(66)54(69)60-35(2)41-12-14-42(15-13-41)52-37(4)59-33-74-52;1-24-7-8-28(34-25(2)38-45-26(34)3)19-32(24)41(29-9-10-31(30(36)20-29)40-16-13-37-23-40)21-27-11-14-39(15-12-27)17-18-43-22-33(42)44-35(4,5)6;1-21-4-5-25(31-22(2)34-41-23(31)3)16-29(21)37(26-6-7-28(27(32)17-26)36-13-10-33-20-36)18-24-8-11-35(12-9-24)14-15-40-19-30(38)39;1-18-4-5-22(27-19(2)31-34-20(27)3)14-26(18)33(16-21-8-10-29-11-9-21)23-6-7-25(24(28)15-23)32-13-12-30-17-32;1-14(17-7-9-18(10-8-17)21-15(2)27-13-34-21)28-23(31)20-11-19(33-16(3)30)12-29(20)24(32)22(26)25(4,5)6;1-12-18(8-15(10-23-12)20-13(2)25-27-14(20)3)24-16-4-5-19(17(21)9-16)26-7-6-22-11-26;1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16;1-5-6-11-7-8(10)12-9(2,3)4;3-2(4,5)1-6;;;/h10-17,20,23,26-27,32-33,35,40,45,49,53H,18-19,21-22,24-25,28-31H2,1-9H3,(H,60,69)(H,61,68);7-10,13,16,19-20,23,27H,11-12,14-15,17-18,21-22H2,1-6H3;4-7,10,13,16-17,20,24H,8-9,11-12,14-15,18-19H2,1-3H3,(H,38,39);4-7,12-15,17,21,29H,8-11,16H2,1-3H3;7-10,13-14,19-20,22H,11-12,26H2,1-6H3,(H,28,31);4-11,24H,1-3H3;10H,5-9H2,1-4H3;5-7H2,1-4H3;1H;1H4;;/q;;;;;;;;;;+1;-1/t35-,45+,49-,53+;;;;14-,19+,20-,22+;;;;;;;/m0...0......./s1.

What are the key properties of sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde?

sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 4429.53 g/mol, XLogP of 39.82, 63 rotatable bonds, 7 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(piperidin-4-ylmethyl)aniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyridin-3-amine;tert-butyl 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167587317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).