methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate

C37H46N6O8S — CID 164977578

About methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate

methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate (PubChem CID 164977578) has the molecular formula C37H46N6O8S and a molecular weight of 734.88 g/mol. Its IUPAC name is methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate
• PubChem CID: 164977578
• Molecular Formula: C37H46N6O8S
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.31
• IUPAC Name: methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate
• SMILES: CCc1nc(C)sc1C(=O)Cc1nc2cc(C(=O)OC)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(=O)OC)cc1OCCCN1CCOCC1
• InChI: InChI=1S/C37H46N6O8S/c1-6-27-35(52-23(2)40-27)29(44)22-32-41-28-19-25(37(46)49-5)21-31(47-3)34(28)43(32)12-8-7-10-39-33-26(38)18-24(36(45)48-4)20-30(33)51-15-9-11-42-13-16-50-17-14-42/h7-8,18-21,39H,6,9-17,22,38H2,1-5H3/b8-7+
• InChIKey: VAIORNFEKPPXBZ-BQYQJAHWSA-N
• XLogP: 4.72
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate?

The IUPAC name of methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate (CID 164977578) is methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate.

What is the SMILES notation for methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate?

The canonical SMILES for methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate is CCc1nc(C)sc1C(=O)Cc1nc2cc(C(=O)OC)cc(OC)c2n1C/C=C/CNc1c(N)cc(C(=O)OC)cc1OCCCN1CCOCC1.

What is the InChIKey of methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate?

The InChIKey is VAIORNFEKPPXBZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C37H46N6O8S/c1-6-27-35(52-23(2)40-27)29(44)22-32-41-28-19-25(37(46)49-5)21-31(47-3)34(28)43(32)12-8-7-10-39-33-26(38)18-24(36(45)48-4)20-30(33)51-15-9-11-42-13-16-50-17-14-42/h7-8,18-21,39H,6,9-17,22,38H2,1-5H3/b8-7+.

What are the key properties of methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate?

methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate has a molecular weight of 734.88 g/mol, XLogP of 4.72, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate is sourced from PubChem (CID 164977578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).