3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide

C36H41N3O3 — CID 68671443

About 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 68671443) has the molecular formula C36H41N3O3 and a molecular weight of 563.74 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 68671443
• Molecular Formula: C36H41N3O3
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.31
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: Cc1cc(C(=O)N[C@@H](C)c2ccccc2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C)[C@@H](C)c2ccccc2)c1
• InChI: InChI=1S/C36H41N3O3/c1-25-20-31(35(41)37-26(2)29-16-10-6-11-17-29)23-32(21-25)36(42)38-33(22-28-14-8-5-9-15-28)34(40)24-39(4)27(3)30-18-12-7-13-19-30/h5-21,23,26-27,33-34,40H,22,24H2,1-4H3,(H,37,41)(H,38,42)/t26-,27-,33-,34+/m0/s1
• InChIKey: LXYHQRJKWFNVHE-UXGWCSDESA-N
• XLogP: 5.88
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 68671443) is 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide is Cc1cc(C(=O)N[C@@H](C)c2ccccc2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C)[C@@H](C)c2ccccc2)c1.

What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is LXYHQRJKWFNVHE-UXGWCSDESA-N. The full InChI is InChI=1S/C36H41N3O3/c1-25-20-31(35(41)37-26(2)29-16-10-6-11-17-29)23-32(21-25)36(42)38-33(22-28-14-8-5-9-15-28)34(40)24-39(4)27(3)30-18-12-7-13-19-30/h5-21,23,26-27,33-34,40H,22,24H2,1-4H3,(H,37,41)(H,38,42)/t26-,27-,33-,34+/m0/s1.

What are the key properties of 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 563.74 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-4-[methyl-[(1S)-1-phenylethyl]amino]-1-phenylbutan-2-yl]-5-methyl-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68671443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).