2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid

C52H59BrF3N9O14S2 — CID 155162863

About 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid

2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 155162863) has the molecular formula C52H59BrF3N9O14S2 and a molecular weight of 1235.12 g/mol. Its IUPAC name is 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
• PubChem CID: 155162863
• Molecular Formula: C52H59BrF3N9O14S2
• Molecular Weight: 1235.12 g/mol
• Exact Mass: 1233.28
• IUPAC Name: 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(CC(=O)Nc1nc2ccc(F)cc2s1)C(=O)O)C(=O)OC(=O)C(CC(C)C)NC(CC(=O)Nc1nc2ccc(Br)cc2s1)C(=O)O.CC(C)CC(NC(Cn1ccn(-c2cc(F)cc(F)c2)c1=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C34H38BrFN6O9S2.C18H21F2N3O5/c1-15(2)9-23(37-21(29(45)46)13-27(43)41-33-39-19-7-5-17(35)11-25(19)52-33)31(49)51-32(50)24(10-16(3)4)38-22(30(47)48)14-28(44)42-34-40-20-8-6-18(36)12-26(20)53-34;1-10(2)5-14(16(24)25)21-15(17(26)27)9-22-3-4-23(18(22)28)13-7-11(19)6-12(20)8-13/h5-8,11-12,15-16,21-24,37-38H,9-10,13-14H2,1-4H3,(H,45,46)(H,47,48)(H,39,41,43)(H,40,42,44);3-4,6-8,10,14-15,21H,5,9H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: HSGGYTSNIHQIBO-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 339.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1235.12
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid (CID 155162863) is 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(CC(=O)Nc1nc2ccc(F)cc2s1)C(=O)O)C(=O)OC(=O)C(CC(C)C)NC(CC(=O)Nc1nc2ccc(Br)cc2s1)C(=O)O.CC(C)CC(NC(Cn1ccn(-c2cc(F)cc(F)c2)c1=O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?

The InChIKey is HSGGYTSNIHQIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrFN6O9S2.C18H21F2N3O5/c1-15(2)9-23(37-21(29(45)46)13-27(43)41-33-39-19-7-5-17(35)11-25(19)52-33)31(49)51-32(50)24(10-16(3)4)38-22(30(47)48)14-28(44)42-34-40-20-8-6-18(36)12-26(20)53-34;1-10(2)5-14(16(24)25)21-15(17(26)27)9-22-3-4-23(18(22)28)13-7-11(19)6-12(20)8-13/h5-8,11-12,15-16,21-24,37-38H,9-10,13-14H2,1-4H3,(H,45,46)(H,47,48)(H,39,41,43)(H,40,42,44);3-4,6-8,10,14-15,21H,5,9H2,1-2H3,(H,24,25)(H,26,27).

What are the key properties of 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?

2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 1235.12 g/mol, XLogP of 6.61, 27 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[3-[(6-bromo-1,3-benzothiazol-2-yl)amino]-1-carboxy-3-oxopropyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-oxobutanoic acid;2-[[1-carboxy-2-[3-(3,5-difluorophenyl)-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 155162863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).