3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide

C33H37N3O5 — CID 59569930

About 3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 59569930) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59569930
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: 3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
• SMILES: COc1ccc([C@@H](C)NC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)c3ccco3)c2)cc1
• InChI: InChI=1S/C33H37N3O5/c1-22(25-14-16-28(40-3)17-15-25)35-32(38)26-11-7-12-27(20-26)33(39)36-29(19-24-9-5-4-6-10-24)30(37)21-34-23(2)31-13-8-18-41-31/h4-18,20,22-23,29-30,34,37H,19,21H2,1-3H3,(H,35,38)(H,36,39)/t22-,23?,29+,30-/m1/s1
• InChIKey: RGTARAZVERHCIB-UVZKKFJHSA-N
• XLogP: 4.83
• TPSA: 112.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide (CID 59569930) is 3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide is COc1ccc([C@@H](C)NC(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)c3ccco3)c2)cc1.

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

The InChIKey is RGTARAZVERHCIB-UVZKKFJHSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-22(25-14-16-28(40-3)17-15-25)35-32(38)26-11-7-12-27(20-26)33(39)36-29(19-24-9-5-4-6-10-24)30(37)21-34-23(2)31-13-8-18-41-31/h4-18,20,22-23,29-30,34,37H,19,21H2,1-3H3,(H,35,38)(H,36,39)/t22-,23?,29+,30-/m1/s1.

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

3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 555.68 g/mol, XLogP of 4.83, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-4-[1-(furan-2-yl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).