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

C34H38N4O6S — CID 68728724

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

methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate (PubChem CID 68728724) has the molecular formula C34H38N4O6S and a molecular weight of 630.77 g/mol. Its IUPAC name is methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
• PubChem CID: 68728724
• Molecular Formula: C34H38N4O6S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.25
• IUPAC Name: methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate
• SMILES: CCC(C)N(C(=O)c1cc(C(=O)OC)cc(C(=O)N(C)Cc2nc(C)cs2)c1)c1ccc(NCc2cccc(OC)c2)c(O)c1
• InChI: InChI=1S/C34H38N4O6S/c1-7-22(3)38(27-11-12-29(30(39)17-27)35-18-23-9-8-10-28(13-23)43-5)33(41)25-14-24(15-26(16-25)34(42)44-6)32(40)37(4)19-31-36-21(2)20-45-31/h8-17,20,22,35,39H,7,18-19H2,1-6H3
• InChIKey: JFEJDLBZHUMMJO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate (CID 68728724) is methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate.

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

The canonical SMILES for methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate is CCC(C)N(C(=O)c1cc(C(=O)OC)cc(C(=O)N(C)Cc2nc(C)cs2)c1)c1ccc(NCc2cccc(OC)c2)c(O)c1.

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

The InChIKey is JFEJDLBZHUMMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6S/c1-7-22(3)38(27-11-12-29(30(39)17-27)35-18-23-9-8-10-28(13-23)43-5)33(41)25-14-24(15-26(16-25)34(42)44-6)32(40)37(4)19-31-36-21(2)20-45-31/h8-17,20,22,35,39H,7,18-19H2,1-6H3.

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

methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate has a molecular weight of 630.77 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[butan-2-yl-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoate is sourced from PubChem (CID 68728724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).