3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide

C35H39N3O4 — CID 59570130

About 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 59570130) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59570130
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-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)CN[C@@H](C)c3ccccc3)c2)cc1
• InChI: InChI=1S/C35H39N3O4/c1-24(27-13-8-5-9-14-27)36-23-33(39)32(21-26-11-6-4-7-12-26)38-35(41)30-16-10-15-29(22-30)34(40)37-25(2)28-17-19-31(42-3)20-18-28/h4-20,22,24-25,32-33,36,39H,21,23H2,1-3H3,(H,37,40)(H,38,41)/t24-,25+,32-,33+/m0/s1
• InChIKey: XUAXSAPMUXYOSC-YBINWJFRSA-N
• XLogP: 5.24
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide (CID 59570130) is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-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)CN[C@@H](C)c3ccccc3)c2)cc1.

What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide?

The InChIKey is XUAXSAPMUXYOSC-YBINWJFRSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-24(27-13-8-5-9-14-27)36-23-33(39)32(21-26-11-6-4-7-12-26)38-35(41)30-16-10-15-29(22-30)34(40)37-25(2)28-17-19-31(42-3)20-18-28/h4-20,22,24-25,32-33,36,39H,21,23H2,1-3H3,(H,37,40)(H,38,41)/t24-,25+,32-,33+/m0/s1.

What are the key properties of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide?

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 565.71 g/mol, XLogP of 5.24, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59570130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).