methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate

C37H39N5O7S — CID 68726881

About methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate

methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 68726881) has the molecular formula C37H39N5O7S and a molecular weight of 697.81 g/mol. Its IUPAC name is methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate
• PubChem CID: 68726881
• Molecular Formula: C37H39N5O7S
• Molecular Weight: 697.81 g/mol
• Exact Mass: 697.26
• IUPAC Name: methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1coc(-c2cc(C(=O)NC(C)CCc3ccc(NCc4cccc(OC)c4)c(O)c3)cc(C(=O)N(C)Cc3nc(C)cs3)c2)n1
• InChI: InChI=1S/C37H39N5O7S/c1-22(9-10-24-11-12-30(32(43)14-24)38-18-25-7-6-8-29(13-25)47-4)40-34(44)26-15-27(35-41-31(20-49-35)37(46)48-5)17-28(16-26)36(45)42(3)19-33-39-23(2)21-50-33/h6-8,11-17,20-22,38,43H,9-10,18-19H2,1-5H3,(H,40,44)
• InChIKey: FFDQBUDGECMBHO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 156.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.81
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate (CID 68726881) is methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2cc(C(=O)NC(C)CCc3ccc(NCc4cccc(OC)c4)c(O)c3)cc(C(=O)N(C)Cc3nc(C)cs3)c2)n1.

What is the InChIKey of methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate?

The InChIKey is FFDQBUDGECMBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O7S/c1-22(9-10-24-11-12-30(32(43)14-24)38-18-25-7-6-8-29(13-25)47-4)40-34(44)26-15-27(35-41-31(20-49-35)37(46)48-5)17-28(16-26)36(45)42(3)19-33-39-23(2)21-50-33/h6-8,11-17,20-22,38,43H,9-10,18-19H2,1-5H3,(H,40,44).

What are the key properties of methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate?

methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 697.81 g/mol, XLogP of 6.24, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-ylcarbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 68726881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).