N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide

C37H40N4O6 — CID 134344773

About N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide

N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide (PubChem CID 134344773) has the molecular formula C37H40N4O6 and a molecular weight of 636.75 g/mol. Its IUPAC name is N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide.

Molecular Properties

• Compound Name: N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
• PubChem CID: 134344773
• Molecular Formula: C37H40N4O6
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.29
• IUPAC Name: N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
• SMILES: COc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H40N4O6/c1-40(28-15-19-30(46-3)20-16-28)36(44)32(23-26-11-7-5-8-12-26)38-34(42)25-35(43)39-33(24-27-13-9-6-10-14-27)37(45)41(2)29-17-21-31(47-4)22-18-29/h5-22,32-33H,23-25H2,1-4H3,(H,38,42)(H,39,43)/t32-,33?/m0/s1
• InChIKey: KBEIIDMSRSMHHI-JEFWXSHNSA-N
• XLogP: 4.17
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide?

The IUPAC name of N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide (CID 134344773) is N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide.

What is the SMILES notation for N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide?

The canonical SMILES for N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide is COc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc(OC)cc2)cc1.

What is the InChIKey of N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide?

The InChIKey is KBEIIDMSRSMHHI-JEFWXSHNSA-N. The full InChI is InChI=1S/C37H40N4O6/c1-40(28-15-19-30(46-3)20-16-28)36(44)32(23-26-11-7-5-8-12-26)38-34(42)25-35(43)39-33(24-27-13-9-6-10-14-27)37(45)41(2)29-17-21-31(47-4)22-18-29/h5-22,32-33H,23-25H2,1-4H3,(H,38,42)(H,39,43)/t32-,33?/m0/s1.

What are the key properties of N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide?

N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide has a molecular weight of 636.75 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide is sourced from PubChem (CID 134344773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).