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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 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
SMILESCOC(=O)c1coc(-c2cc(C(=O)NC(C)CCc3ccc(NCc4cccc(OC)c4)c(O)c3)cc(C(=O)N(C)Cc3nc(C)cs3)c2)n1
InChIInChI=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)
InChIKeyFFDQBUDGECMBHO-UHFFFAOYSA-N
MW697.81 g/mol
LogP6.24
Rot. Bonds14
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).
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Sources
- PubChem CID 68726881 — identifiers, structure, computed properties (public domain)
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