5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C42H43N3O4 — CID 23644707

About 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 23644707) has the molecular formula C42H43N3O4 and a molecular weight of 653.82 g/mol. Its IUPAC name is 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 23644707
• Molecular Formula: C42H43N3O4
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.33
• IUPAC Name: 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)c2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C42H43N3O4/c1-28(32-17-9-5-10-18-32)43-27-40(47)39(23-31-15-7-4-8-16-31)45-42(49)36-25-34(38-22-14-13-21-37(38)30(3)46)24-35(26-36)41(48)44-29(2)33-19-11-6-12-20-33/h4-22,24-26,28-29,39-40,43,47H,23,27H2,1-3H3,(H,44,48)(H,45,49)/t28-,29+,39-,40+/m0/s1
• InChIKey: OBKDIQQFGPQSMU-SFYOCGBSSA-N
• XLogP: 7.10
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 23644707) is 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)c2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1.

What is the InChIKey of 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is OBKDIQQFGPQSMU-SFYOCGBSSA-N. The full InChI is InChI=1S/C42H43N3O4/c1-28(32-17-9-5-10-18-32)43-27-40(47)39(23-31-15-7-4-8-16-31)45-42(49)36-25-34(38-22-14-13-21-37(38)30(3)46)24-35(26-36)41(48)44-29(2)33-19-11-6-12-20-33/h4-22,24-26,28-29,39-40,43,47H,23,27H2,1-3H3,(H,44,48)(H,45,49)/t28-,29+,39-,40+/m0/s1.

What are the key properties of 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 653.82 g/mol, XLogP of 7.10, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-acetylphenyl)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 23644707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).