(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride

C82H126Br2Cl3FN9O9PS4 — CID 157297671

About (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride

(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride (PubChem CID 157297671) has the molecular formula C82H126Br2Cl3FN9O9PS4 and a molecular weight of 1826.37 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride
• PubChem CID: 157297671
• Molecular Formula: C82H126Br2Cl3FN9O9PS4
• Molecular Weight: 1826.37 g/mol
• Exact Mass: 1821.57
• IUPAC Name: (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride
• SMILES: C.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)c1ccc(Br)cc1.C[C@H](N)c1ccc(Br)cc1.Cc1cscn1.Cc1ncsc1-c1ccc(C(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)N)cc1.Cl.Cl.Cl.F.N.O.P
• InChI: InChI=1S/C24H33N3O3S.C13H15NS.C12H14N2S.C10H18O5.C9H11Br.C8H10BrN.C4H5NS.2CH4.3ClH.FH.H3N.H2O.H3P/c1-14(16-6-8-17(9-7-16)21-15(2)26-13-31-21)10-20(29)19-11-18(28)12-27(19)23(30)22(25)24(3,4)5;1-9(2)11-4-6-12(7-5-11)13-10(3)14-8-15-13;1-8(13)10-3-5-11(6-4-10)12-9(2)14-7-15-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7(2)8-3-5-9(10)6-4-8;1-6(10)7-2-4-8(9)5-3-7;1-4-2-6-3-5-4;;;;;;;;;/h6-9,13-14,18-19,22,28H,10-12,25H2,1-5H3;4-9H,1-3H3;3-8H,13H2,1-2H3;1-6H3;3-7H,1-2H3;2-6H,10H2,1H3;2-3H,1H3;2*1H4;4*1H;1H3;1H2;1H3/t14-,18-,19+,22-;;8-;;;6-;;;;;;;;;;/m1.0..0........../s1
• InChIKey: RZNLAVHFSWJKSE-PQHSMXPNSA-N
• XLogP: 23.35
• TPSA: 315.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.37
LogP ≤ 5	23.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride?

The IUPAC name of (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride (CID 157297671) is (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride.

What is the SMILES notation for (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride?

The canonical SMILES for (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride is C.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)c1ccc(Br)cc1.C[C@H](N)c1ccc(Br)cc1.Cc1cscn1.Cc1ncsc1-c1ccc(C(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)N)cc1.Cl.Cl.Cl.F.N.O.P.

What is the InChIKey of (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride?

The InChIKey is RZNLAVHFSWJKSE-PQHSMXPNSA-N. The full InChI is InChI=1S/C24H33N3O3S.C13H15NS.C12H14N2S.C10H18O5.C9H11Br.C8H10BrN.C4H5NS.2CH4.3ClH.FH.H3N.H2O.H3P/c1-14(16-6-8-17(9-7-16)21-15(2)26-13-31-21)10-20(29)19-11-18(28)12-27(19)23(30)22(25)24(3,4)5;1-9(2)11-4-6-12(7-5-11)13-10(3)14-8-15-13;1-8(13)10-3-5-11(6-4-10)12-9(2)14-7-15-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-7(2)8-3-5-9(10)6-4-8;1-6(10)7-2-4-8(9)5-3-7;1-4-2-6-3-5-4;;;;;;;;;/h6-9,13-14,18-19,22,28H,10-12,25H2,1-5H3;4-9H,1-3H3;3-8H,13H2,1-2H3;1-6H3;3-7H,1-2H3;2-6H,10H2,1H3;2-3H,1H3;2*1H4;4*1H;1H3;1H2;1H3/t14-,18-,19+,22-;;8-;;;6-;;;;;;;;;;/m1.0..0........../s1.

What are the key properties of (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride?

(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride has a molecular weight of 1826.37 g/mol, XLogP of 23.35, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;azane;(1S)-1-(4-bromophenyl)ethanamine;1-bromo-4-propan-2-ylbenzene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;4-methyl-5-(4-propan-2-ylphenyl)-1,3-thiazole;4-methyl-1,3-thiazole;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;phosphane;hydrate;trihydrochloride;hydrofluoride is sourced from PubChem (CID 157297671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).