methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C86H93N11O22S4 — CID 158876830

About methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 158876830) has the molecular formula C86H93N11O22S4 and a molecular weight of 1761.01 g/mol. Its IUPAC name is methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 158876830
• Molecular Formula: C86H93N11O22S4
• Molecular Weight: 1761.01 g/mol
• Exact Mass: 1759.54
• IUPAC Name: methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(C(=O)c2cn(COC(=O)C(C)(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1
• InChI: InChI=1S/C25H29N3O7S.C21H23N3O5S.C20H21N3O5S.C20H20N2O5S/c1-14(2)19(27-24(32)35-25(3,4)5)23(31)34-13-28-11-16(15-9-7-8-10-18(15)28)20(29)21-26-17(12-36-21)22(30)33-6;1-21(2,3)17(22)20(27)29-11-24-9-13(12-7-5-6-8-15(12)24)16(25)18-23-14(10-30-18)19(26)28-4;1-11(2)16(21)20(26)28-10-23-8-13(12-6-4-5-7-15(12)23)17(24)18-22-14(9-29-18)19(25)27-3;1-20(2,3)19(25)27-11-22-9-13(12-7-5-6-8-15(12)22)16(23)17-21-14(10-28-17)18(24)26-4/h7-12,14,19H,13H2,1-6H3,(H,27,32);5-10,17H,11,22H2,1-4H3;4-9,11,16H,10,21H2,1-3H3;5-10H,11H2,1-4H3
• InChIKey: JCNRVJUXSBLPFW-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 440.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.01
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 158876830) is methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(COC(=O)C(C)(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(N)C(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1.

What is the InChIKey of methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The InChIKey is JCNRVJUXSBLPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7S.C21H23N3O5S.C20H21N3O5S.C20H20N2O5S/c1-14(2)19(27-24(32)35-25(3,4)5)23(31)34-13-28-11-16(15-9-7-8-10-18(15)28)20(29)21-26-17(12-36-21)22(30)33-6;1-21(2,3)17(22)20(27)29-11-24-9-13(12-7-5-6-8-15(12)24)16(25)18-23-14(10-30-18)19(26)28-4;1-11(2)16(21)20(26)28-10-23-8-13(12-6-4-5-7-15(12)23)17(24)18-22-14(9-29-18)19(25)27-3;1-20(2,3)19(25)27-11-22-9-13(12-7-5-6-8-15(12)22)16(23)17-21-14(10-28-17)18(24)26-4/h7-12,14,19H,13H2,1-6H3,(H,27,32);5-10,17H,11,22H2,1-4H3;4-9,11,16H,10,21H2,1-3H3;5-10H,11H2,1-4H3.

What are the key properties of methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 1761.01 g/mol, XLogP of 13.42, 26 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158876830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).