(2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride

C71H75Cl2N11O11S6 — CID 161354875

About (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride

(2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride (PubChem CID 161354875) has the molecular formula C71H75Cl2N11O11S6 and a molecular weight of 1521.75 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride
• PubChem CID: 161354875
• Molecular Formula: C71H75Cl2N11O11S6
• Molecular Weight: 1521.75 g/mol
• Exact Mass: 1519.33
• IUPAC Name: (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)n1cc(C(=O)c2nc(-c3nccs3)cs2)c2ccccc21.CC(C)[C@H](N)C(=O)n1cc(C(=O)c2nc(-c3nccs3)cs2)c2ccccc21.Cl.Cl.O=C(c1nc(-c2nccs2)cs1)c1c[nH]c2ccccc12
• InChI: InChI=1S/C26H27N3O4S2.C20H18N4O2S2.C15H9N3OS2.C10H19NO4.2ClH/c1-15(2)17(12-21(30)33-26(3,4)5)25(32)29-13-18(16-8-6-7-9-20(16)29)22(31)24-28-19(14-35-24)23-27-10-11-34-23;1-11(2)16(21)20(26)24-9-13(12-5-3-4-6-15(12)24)17(25)19-23-14(10-28-19)18-22-7-8-27-18;19-13(10-7-17-11-4-2-1-3-9(10)11)15-18-12(8-21-15)14-16-5-6-20-14;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;;/h6-11,13-15,17H,12H2,1-5H3;3-11,16H,21H2,1-2H3;1-8,17H;6-7H,1-5H3,(H,11,14)(H,12,13);2*1H/t17-;16-;;;;/m00..../s1
• InChIKey: KYLXGWYBUHEFMB-SNZQFRGQSA-N
• XLogP: 16.62
• TPSA: 316.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.75
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride?

The IUPAC name of (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride (CID 161354875) is (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride.

What is the SMILES notation for (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride?

The canonical SMILES for (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride is CC(C)C(NC(=O)OC(C)(C)C)C(=O)O.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)n1cc(C(=O)c2nc(-c3nccs3)cs2)c2ccccc21.CC(C)[C@H](N)C(=O)n1cc(C(=O)c2nc(-c3nccs3)cs2)c2ccccc21.Cl.Cl.O=C(c1nc(-c2nccs2)cs1)c1c[nH]c2ccccc12.

What is the InChIKey of (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride?

The InChIKey is KYLXGWYBUHEFMB-SNZQFRGQSA-N. The full InChI is InChI=1S/C26H27N3O4S2.C20H18N4O2S2.C15H9N3OS2.C10H19NO4.2ClH/c1-15(2)17(12-21(30)33-26(3,4)5)25(32)29-13-18(16-8-6-7-9-20(16)29)22(31)24-28-19(14-35-24)23-27-10-11-34-23;1-11(2)16(21)20(26)24-9-13(12-5-3-4-6-15(12)24)17(25)19-23-14(10-28-19)18-22-7-8-27-18;19-13(10-7-17-11-4-2-1-3-9(10)11)15-18-12(8-21-15)14-16-5-6-20-14;1-6(2)7(8(12)13)11-9(14)15-10(3,4)5;;/h6-11,13-15,17H,12H2,1-5H3;3-11,16H,21H2,1-2H3;1-8,17H;6-7H,1-5H3,(H,11,14)(H,12,13);2*1H/t17-;16-;;;;/m00..../s1.

What are the key properties of (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride?

(2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride has a molecular weight of 1521.75 g/mol, XLogP of 16.62, 18 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methyl-1-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]butan-1-one;tert-butyl (3S)-4-methyl-3-[3-[4-(1,3-thiazol-2-yl)-1,3-thiazole-2-carbonyl]indole-1-carbonyl]pentanoate;1H-indol-3-yl-[4-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methanone;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;dihydrochloride is sourced from PubChem (CID 161354875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).