(2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide

C31H33ClN2O5 — CID 143153879

About (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide

(2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide (PubChem CID 143153879) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide
• PubChem CID: 143153879
• Molecular Formula: C31H33ClN2O5
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.21
• IUPAC Name: (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide
• SMILES: Cc1cccc(Oc2ccc(CNC(=O)[C@H](O)C(O)C(=O)CC3=CCCN(c4ccccc4Cl)CC3)cc2)c1
• InChI: InChI=1S/C31H33ClN2O5/c1-21-6-4-8-25(18-21)39-24-13-11-23(12-14-24)20-33-31(38)30(37)29(36)28(35)19-22-7-5-16-34(17-15-22)27-10-3-2-9-26(27)32/h2-4,6-14,18,29-30,36-37H,5,15-17,19-20H2,1H3,(H,33,38)/t29?,30-/m1/s1
• InChIKey: JYNDJKAPQZRGOF-BDCODIICSA-N
• XLogP: 4.96
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide?

The IUPAC name of (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide (CID 143153879) is (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide.

What is the SMILES notation for (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide?

The canonical SMILES for (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide is Cc1cccc(Oc2ccc(CNC(=O)[C@H](O)C(O)C(=O)CC3=CCCN(c4ccccc4Cl)CC3)cc2)c1.

What is the InChIKey of (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide?

The InChIKey is JYNDJKAPQZRGOF-BDCODIICSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-21-6-4-8-25(18-21)39-24-13-11-23(12-14-24)20-33-31(38)30(37)29(36)28(35)19-22-7-5-16-34(17-15-22)27-10-3-2-9-26(27)32/h2-4,6-14,18,29-30,36-37H,5,15-17,19-20H2,1H3,(H,33,38)/t29?,30-/m1/s1.

What are the key properties of (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide?

(2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide has a molecular weight of 549.07 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[1-(2-chlorophenyl)-2,3,6,7-tetrahydroazepin-4-yl]-2,3-dihydroxy-N-[[4-(3-methylphenoxy)phenyl]methyl]-4-oxopentanamide is sourced from PubChem (CID 143153879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).