1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C40H49N3O5 — CID 155137384

About 1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 155137384) has the molecular formula C40H49N3O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 155137384
• Molecular Formula: C40H49N3O5
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.37
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: COc1cccc(CCCOCCNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N(C)[C@H](C)c3ccccc3)c2)c1
• InChI: InChI=1S/C40H49N3O5/c1-29-23-34(27-35(24-29)40(46)43(3)30(2)33-17-9-6-10-18-33)39(45)42-37(26-32-13-7-5-8-14-32)38(44)28-41-20-22-48-21-12-16-31-15-11-19-36(25-31)47-4/h5-11,13-15,17-19,23-25,27,30,37-38,41,44H,12,16,20-22,26,28H2,1-4H3,(H,42,45)/t30-,37+,38-/m1/s1
• InChIKey: SISVVWFJGQBPGW-XGZFDELHSA-N
• XLogP: 5.78
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 155137384) is 1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is COc1cccc(CCCOCCNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N(C)[C@H](C)c3ccccc3)c2)c1.

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

The InChIKey is SISVVWFJGQBPGW-XGZFDELHSA-N. The full InChI is InChI=1S/C40H49N3O5/c1-29-23-34(27-35(24-29)40(46)43(3)30(2)33-17-9-6-10-18-33)39(45)42-37(26-32-13-7-5-8-14-32)38(44)28-41-20-22-48-21-12-16-31-15-11-19-36(25-31)47-4/h5-11,13-15,17-19,23-25,27,30,37-38,41,44H,12,16,20-22,26,28H2,1-4H3,(H,42,45)/t30-,37+,38-/m1/s1.

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

1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 651.85 g/mol, XLogP of 5.78, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[2-[3-(3-methoxyphenyl)propoxy]ethylamino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155137384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).