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

C35H39N3O5 — CID 59569736

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

3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 59569736) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59569736
• Molecular Formula: C35H39N3O5
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.29
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)cc(C(=O)N[C@H](C)c3ccccc3)c2)c1
• InChI: InChI=1S/C35H39N3O5/c1-24(27-14-8-5-9-15-27)37-34(40)28-19-29(21-31(20-28)43-3)35(41)38-32(18-25-11-6-4-7-12-25)33(39)23-36-22-26-13-10-16-30(17-26)42-2/h4-17,19-21,24,32-33,36,39H,18,22-23H2,1-3H3,(H,37,40)(H,38,41)/t24-,32+,33-/m1/s1
• InChIKey: LBJLCCSSPNHCBP-JQTYSHOSSA-N
• XLogP: 4.69
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.69
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]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 59569736) is 3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

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

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

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

The InChIKey is LBJLCCSSPNHCBP-JQTYSHOSSA-N. The full InChI is InChI=1S/C35H39N3O5/c1-24(27-14-8-5-9-15-27)37-34(40)28-19-29(21-31(20-28)43-3)35(41)38-32(18-25-11-6-4-7-12-25)33(39)23-36-22-26-13-10-16-30(17-26)42-2/h4-17,19-21,24,32-33,36,39H,18,22-23H2,1-3H3,(H,37,40)(H,38,41)/t24-,32+,33-/m1/s1.

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

3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 581.71 g/mol, XLogP of 4.69, 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]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).