3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide

C35H38N4O5 — CID 25174713

About 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide

3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide (PubChem CID 25174713) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
• PubChem CID: 25174713
• Molecular Formula: C35H38N4O5
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.28
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)c2cc(C(N)=O)cc(C(N)=O)c2)[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C35H38N4O5/c1-23(26-13-7-4-8-14-26)39(35(43)29-19-27(33(36)41)18-28(20-29)34(37)42)31(17-24-10-5-3-6-11-24)32(40)22-38-21-25-12-9-15-30(16-25)44-2/h3-16,18-20,23,31-32,38,40H,17,21-22H2,1-2H3,(H2,36,41)(H2,37,42)/t23-,31+,32-/m1/s1
• InChIKey: HFKBTVPOBJNHQC-LYGOBDSISA-N
• XLogP: 3.86
• TPSA: 147.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide (CID 25174713) is 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide.

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

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)c2cc(C(N)=O)cc(C(N)=O)c2)[C@H](C)c2ccccc2)c1.

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

The InChIKey is HFKBTVPOBJNHQC-LYGOBDSISA-N. The full InChI is InChI=1S/C35H38N4O5/c1-23(26-13-7-4-8-14-26)39(35(43)29-19-27(33(36)41)18-28(20-29)34(37)42)31(17-24-10-5-3-6-11-24)32(40)22-38-21-25-12-9-15-30(16-25)44-2/h3-16,18-20,23,31-32,38,40H,17,21-22H2,1-2H3,(H2,36,41)(H2,37,42)/t23-,31+,32-/m1/s1.

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

3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide has a molecular weight of 594.71 g/mol, XLogP of 3.86, 14 rotatable bonds, 4 hydrogen bond donors, and 6 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]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 25174713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).