(3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide

C35H42N4O5 — CID 142647015

About (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide

(3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide (PubChem CID 142647015) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide.

Molecular Properties

• Compound Name: (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide
• PubChem CID: 142647015
• Molecular Formula: C35H42N4O5
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.32
• IUPAC Name: (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide
• SMILES: Cc1cc(CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)C(O)(O)C(N)=O)ccc1-c1cccc(C#N)c1
• InChI: InChI=1S/C35H42N4O5/c1-22-19-24(17-18-28(22)27-15-9-12-25(20-27)21-36)11-10-16-29(35(43,44)33(37)42)31(40)39-30(34(3,4)5)32(41)38-23(2)26-13-7-6-8-14-26/h6-9,12-15,17-20,23,29-30,43-44H,10-11,16H2,1-5H3,(H2,37,42)(H,38,41)(H,39,40)/t23-,29+,30-/m1/s1
• InChIKey: RESCEGRRPFLCAR-GOQOSDJISA-N
• XLogP: 4.05
• TPSA: 165.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide?

The IUPAC name of (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide (CID 142647015) is (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide.

What is the SMILES notation for (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide?

The canonical SMILES for (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide is Cc1cc(CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)C(O)(O)C(N)=O)ccc1-c1cccc(C#N)c1.

What is the InChIKey of (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide?

The InChIKey is RESCEGRRPFLCAR-GOQOSDJISA-N. The full InChI is InChI=1S/C35H42N4O5/c1-22-19-24(17-18-28(22)27-15-9-12-25(20-27)21-36)11-10-16-29(35(43,44)33(37)42)31(40)39-30(34(3,4)5)32(41)38-23(2)26-13-7-6-8-14-26/h6-9,12-15,17-20,23,29-30,43-44H,10-11,16H2,1-5H3,(H2,37,42)(H,38,41)(H,39,40)/t23-,29+,30-/m1/s1.

What are the key properties of (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide?

(3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide has a molecular weight of 598.74 g/mol, XLogP of 4.05, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide is sourced from PubChem (CID 142647015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).