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

C86H91N11O23S4 — CID 158026173

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

methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 158026173) has the molecular formula C86H91N11O23S4 and a molecular weight of 1775.00 g/mol. Its IUPAC name is methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 158026173
• Molecular Formula: C86H91N11O23S4
• Molecular Weight: 1775.00 g/mol
• Exact Mass: 1773.52
• IUPAC Name: methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COC(=O)c1csc(C(=O)c2cn(C(=O)C(N)C(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c3ccccc23)n1
• InChI: InChI=1S/C26H31N3O7S.C24H27N3O6S.C19H19N3O4S.C17H14N2O6S/c1-25(2,3)20(28-24(33)36-26(4,5)6)23(32)35-14-29-12-16(15-10-8-9-11-18(15)29)19(30)21-27-17(13-37-21)22(31)34-7;1-13(2)18(26-23(31)33-24(3,4)5)21(29)27-11-15(14-9-7-8-10-17(14)27)19(28)20-25-16(12-34-20)22(30)32-6;1-10(2)15(20)18(24)22-8-12(11-6-4-5-7-14(11)22)16(23)17-21-13(9-27-17)19(25)26-3;1-23-16(21)12-8-26-15(18-12)14(20)11-7-19(9-25-17(22)24-2)13-6-4-3-5-10(11)13/h8-13,20H,14H2,1-7H3,(H,28,33);7-13,18H,1-6H3,(H,26,31);4-10,15H,20H2,1-3H3;3-8H,9H2,1-2H3
• InChIKey: FGQBJJBTFQGFLE-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 443.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.00
LogP ≤ 5	14.46
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-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 158026173) is methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

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

The canonical SMILES for methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.COC(=O)c1csc(C(=O)c2cn(C(=O)C(N)C(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(COC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c3ccccc23)n1.

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

The InChIKey is FGQBJJBTFQGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S.C24H27N3O6S.C19H19N3O4S.C17H14N2O6S/c1-25(2,3)20(28-24(33)36-26(4,5)6)23(32)35-14-29-12-16(15-10-8-9-11-18(15)29)19(30)21-27-17(13-37-21)22(31)34-7;1-13(2)18(26-23(31)33-24(3,4)5)21(29)27-11-15(14-9-7-8-10-17(14)27)19(28)20-25-16(12-34-20)22(30)32-6;1-10(2)15(20)18(24)22-8-12(11-6-4-5-7-14(11)22)16(23)17-21-13(9-27-17)19(25)26-3;1-23-16(21)12-8-26-15(18-12)14(20)11-7-19(9-25-17(22)24-2)13-6-4-3-5-10(11)13/h8-13,20H,14H2,1-7H3,(H,28,33);7-13,18H,1-6H3,(H,26,31);4-10,15H,20H2,1-3H3;3-8H,9H2,1-2H3.

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

methyl 2-[1-(2-amino-3-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 1775.00 g/mol, XLogP of 14.46, 23 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-methylbutanoyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(methoxycarbonyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158026173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).