3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C36H41N3O4 — CID 68959174

About 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 68959174) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 68959174
• Molecular Formula: C36H41N3O4
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.31
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)c(C)cc2C)c1
• InChI: InChI=1S/C36H41N3O4/c1-24-18-25(2)32(21-31(24)35(41)38-26(3)29-15-9-6-10-16-29)36(42)39-33(20-27-12-7-5-8-13-27)34(40)23-37-22-28-14-11-17-30(19-28)43-4/h5-19,21,26,33-34,37,40H,20,22-23H2,1-4H3,(H,38,41)(H,39,42)/t26-,33+,34-/m1/s1
• InChIKey: NAXUXYIVEXHDDX-VCXVHRGASA-N
• XLogP: 5.29
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 68959174) is 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)c(C)cc2C)c1.

What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is NAXUXYIVEXHDDX-VCXVHRGASA-N. The full InChI is InChI=1S/C36H41N3O4/c1-24-18-25(2)32(21-31(24)35(41)38-26(3)29-15-9-6-10-16-29)36(42)39-33(20-27-12-7-5-8-13-27)34(40)23-37-22-28-14-11-17-30(19-28)43-4/h5-19,21,26,33-34,37,40H,20,22-23H2,1-4H3,(H,38,41)(H,39,42)/t26-,33+,34-/m1/s1.

What are the key properties of 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 579.74 g/mol, XLogP of 5.29, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4,6-dimethyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68959174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).