1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide

C34H40N4O4 — CID 58802665

About 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide (PubChem CID 58802665) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
• PubChem CID: 58802665
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
• SMILES: CCCN(C)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(CC)c2)cc(-c2ncco2)c1
• InChI: InChI=1S/C34H40N4O4/c1-4-15-38(3)34(41)29-20-27(19-28(21-29)33-36-14-16-42-33)32(40)37-30(18-25-10-7-6-8-11-25)31(39)23-35-22-26-13-9-12-24(5-2)17-26/h6-14,16-17,19-21,30-31,35,39H,4-5,15,18,22-23H2,1-3H3,(H,37,40)/t30-,31+/m0/s1
• InChIKey: VXLZUEAGTFBIME-IOWSJCHKSA-N
• XLogP: 4.88
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide (CID 58802665) is 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide is CCCN(C)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(CC)c2)cc(-c2ncco2)c1.

What is the InChIKey of 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?

The InChIKey is VXLZUEAGTFBIME-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-4-15-38(3)34(41)29-20-27(19-28(21-29)33-36-14-16-42-33)32(40)37-30(18-25-10-7-6-8-11-25)31(39)23-35-22-26-13-9-12-24(5-2)17-26/h6-14,16-17,19-21,30-31,35,39H,4-5,15,18,22-23H2,1-3H3,(H,37,40)/t30-,31+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 568.72 g/mol, XLogP of 4.88, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[(3-ethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58802665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).