1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C33H38N4O4S — CID 59570208

About 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 59570208) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 59570208
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: COc1cccc(CN(C)CC(O)C(Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)c1
• InChI: InChI=1S/C33H38N4O4S/c1-23-22-42-31(34-23)21-37(3)33(40)27-14-9-13-26(18-27)32(39)35-29(17-24-10-6-5-7-11-24)30(38)20-36(2)19-25-12-8-15-28(16-25)41-4/h5-16,18,22,29-30,38H,17,19-21H2,1-4H3,(H,35,39)
• InChIKey: SNMVYWOWJQVSSW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 59570208) is 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is COc1cccc(CN(C)CC(O)C(Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)c1.

What is the InChIKey of 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is SNMVYWOWJQVSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-23-22-42-31(34-23)21-37(3)33(40)27-14-9-13-26(18-27)32(39)35-29(17-24-10-6-5-7-11-24)30(38)20-36(2)19-25-12-8-15-28(16-25)41-4/h5-16,18,22,29-30,38H,17,19-21H2,1-4H3,(H,35,39).

What are the key properties of 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 586.76 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59570208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).