2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde

C40H47N3O7 — CID 86589715

About 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde

2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde (PubChem CID 86589715) has the molecular formula C40H47N3O7 and a molecular weight of 681.83 g/mol. Its IUPAC name is 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde
• PubChem CID: 86589715
• Molecular Formula: C40H47N3O7
• Molecular Weight: 681.83 g/mol
• Exact Mass: 681.34
• IUPAC Name: 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde
• SMILES: CCN(CC)C(=O)c1cccc(C(c2cccc(O)c2)N2C[C@@H](C)N(Cc3cccc(OCC(=O)O)c3)C[C@@H]2C)c1.O=Cc1cccc(O)c1
• InChI: InChI=1S/C33H41N3O5.C7H6O2/c1-5-34(6-2)33(40)28-13-8-11-26(17-28)32(27-12-9-14-29(37)18-27)36-20-23(3)35(19-24(36)4)21-25-10-7-15-30(16-25)41-22-31(38)39;8-5-6-2-1-3-7(9)4-6/h7-18,23-24,32,37H,5-6,19-22H2,1-4H3,(H,38,39);1-5,9H/t23-,24+,32?;/m1./s1
• InChIKey: IOFFXZKDQGDYQR-IRJNTVSSSA-N
• XLogP: 6.23
• TPSA: 130.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.83
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde?

The IUPAC name of 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde (CID 86589715) is 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde.

What is the SMILES notation for 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde?

The canonical SMILES for 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde is CCN(CC)C(=O)c1cccc(C(c2cccc(O)c2)N2C[C@@H](C)N(Cc3cccc(OCC(=O)O)c3)C[C@@H]2C)c1.O=Cc1cccc(O)c1.

What is the InChIKey of 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde?

The InChIKey is IOFFXZKDQGDYQR-IRJNTVSSSA-N. The full InChI is InChI=1S/C33H41N3O5.C7H6O2/c1-5-34(6-2)33(40)28-13-8-11-26(17-28)32(27-12-9-14-29(37)18-27)36-20-23(3)35(19-24(36)4)21-25-10-7-15-30(16-25)41-22-31(38)39;8-5-6-2-1-3-7(9)4-6/h7-18,23-24,32,37H,5-6,19-22H2,1-4H3,(H,38,39);1-5,9H/t23-,24+,32?;/m1./s1.

What are the key properties of 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde?

2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde has a molecular weight of 681.83 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde is sourced from PubChem (CID 86589715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).