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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde

C208H257Br5F3N34NaO30S3 — CID 167536627

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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 167536627) has the molecular formula C208H257Br5F3N34NaO30S3 and a molecular weight of 4289.26 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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167536627
• Molecular Formula: C208H257Br5F3N34NaO30S3
• Molecular Weight: 4289.26 g/mol
• Exact Mass: 4281.46
• 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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-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)COCCN2CC(CN(c3ccc(-n4ccnc4)c(Br)c3)c3cc(-c4c(C)noc4C)ccc3C)C2)C(C)(C)C)C1.CC(C)(C)OC(=O)N1CC(COS(C)(=O)=O)C1.CCCOCC(=O)OC(C)(C)C.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CN(CCOCC(=O)O)C1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CN(CCOCC(=O)OC(C)(C)C)C1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CNC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ncc(-c2c(C)noc2C)cc1Nc1ccc(-n2ccnc2)c(Br)c1.O=CC(F)(F)F.[H-].[Na+]
• InChI: InChI=1S/C54H64BrN9O7S.C33H40BrN5O4.C29H32BrN5O4.C25H26BrN5O.C25H34N4O4S.C20H18BrN5O.C10H19NO5S.C9H18O3.C2HF3O.CH4.Na.H/c1-32-10-11-41(49-34(3)60-71-36(49)5)22-46(32)63(42-16-17-45(44(55)23-42)62-19-18-56-30-62)27-38-25-61(26-38)20-21-69-29-48(66)59-51(54(7,8)9)53(68)64-28-43(70-37(6)65)24-47(64)52(67)58-33(2)39-12-14-40(15-13-39)50-35(4)57-31-72-50;1-22-7-8-26(32-23(2)36-43-24(32)3)15-30(22)39(27-9-10-29(28(34)16-27)38-12-11-35-21-38)19-25-17-37(18-25)13-14-41-20-31(40)42-33(4,5)6;1-19-4-5-23(29-20(2)32-39-21(29)3)12-27(19)35(16-22-14-33(15-22)10-11-38-17-28(36)37)24-6-7-26(25(30)13-24)34-9-8-31-18-34;1-16-4-5-20(25-17(2)29-32-18(25)3)10-24(16)31(14-19-12-28-13-19)21-6-7-23(22(26)11-21)30-9-8-27-15-30;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;1-10(2,3)16-9(12)11-5-8(6-11)7-15-17(4,13)14;1-5-6-11-7-8(10)12-9(2,3)4;3-2(4,5)1-6;;;/h10-19,22-23,30-31,33,38,43,47,51H,20-21,24-29H2,1-9H3,(H,58,67)(H,59,66);7-12,15-16,21,25H,13-14,17-20H2,1-6H3;4-9,12-13,18,22H,10-11,14-17H2,1-3H3,(H,36,37);4-11,15,19,28H,12-14H2,1-3H3;7-10,13-14,19-20,22H,11-12,26H2,1-6H3,(H,28,31);4-11,24H,1-3H3;8H,5-7H2,1-4H3;5-7H2,1-4H3;1H;1H4;;/q;;;;;;;;;;+1;-1/t33-,43+,47-,51+;;;;14-,19+,20-,22+;;;;;;;/m0...0......./s1
• InChIKey: NJKADZVPWOYSLA-WRHOEERUSA-N
• XLogP: 35.92
• TPSA: 728.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 59
• Rotatable Bonds: 63
• Heavy Atoms: 284
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4289.26
LogP ≤ 5	35.92
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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde (CID 167536627) 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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-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)COCCN2CC(CN(c3ccc(-n4ccnc4)c(Br)c3)c3cc(-c4c(C)noc4C)ccc3C)C2)C(C)(C)C)C1.CC(C)(C)OC(=O)N1CC(COS(C)(=O)=O)C1.CCCOCC(=O)OC(C)(C)C.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CN(CCOCC(=O)O)C1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CN(CCOCC(=O)OC(C)(C)C)C1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CC1CNC1)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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is NJKADZVPWOYSLA-WRHOEERUSA-N. The full InChI is InChI=1S/C54H64BrN9O7S.C33H40BrN5O4.C29H32BrN5O4.C25H26BrN5O.C25H34N4O4S.C20H18BrN5O.C10H19NO5S.C9H18O3.C2HF3O.CH4.Na.H/c1-32-10-11-41(49-34(3)60-71-36(49)5)22-46(32)63(42-16-17-45(44(55)23-42)62-19-18-56-30-62)27-38-25-61(26-38)20-21-69-29-48(66)59-51(54(7,8)9)53(68)64-28-43(70-37(6)65)24-47(64)52(67)58-33(2)39-12-14-40(15-13-39)50-35(4)57-31-72-50;1-22-7-8-26(32-23(2)36-43-24(32)3)15-30(22)39(27-9-10-29(28(34)16-27)38-12-11-35-21-38)19-25-17-37(18-25)13-14-41-20-31(40)42-33(4,5)6;1-19-4-5-23(29-20(2)32-39-21(29)3)12-27(19)35(16-22-14-33(15-22)10-11-38-17-28(36)37)24-6-7-26(25(30)13-24)34-9-8-31-18-34;1-16-4-5-20(25-17(2)29-32-18(25)3)10-24(16)31(14-19-12-28-13-19)21-6-7-23(22(26)11-21)30-9-8-27-15-30;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;1-10(2,3)16-9(12)11-5-8(6-11)7-15-17(4,13)14;1-5-6-11-7-8(10)12-9(2,3)4;3-2(4,5)1-6;;;/h10-19,22-23,30-31,33,38,43,47,51H,20-21,24-29H2,1-9H3,(H,58,67)(H,59,66);7-12,15-16,21,25H,13-14,17-20H2,1-6H3;4-9,12-13,18,22H,10-11,14-17H2,1-3H3,(H,36,37);4-11,15,19,28H,12-14H2,1-3H3;7-10,13-14,19-20,22H,11-12,26H2,1-6H3,(H,28,31);4-11,24H,1-3H3;8H,5-7H2,1-4H3;5-7H2,1-4H3;1H;1H4;;/q;;;;;;;;;;+1;-1/t33-,43+,47-,51+;;;;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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 4289.26 g/mol, XLogP of 35.92, 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;N-(azetidin-3-ylmethyl)-N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-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-methylpyridin-3-amine;tert-butyl 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetate;tert-butyl 3-(methylsulfonyloxymethyl)azetidine-1-carboxylate;tert-butyl 2-propoxyacetate;hydride;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167536627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).