(2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide

C26H29Cl2N3O4 — CID 90358039

About (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide

(2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide (PubChem CID 90358039) has the molecular formula C26H29Cl2N3O4 and a molecular weight of 518.44 g/mol. Its IUPAC name is (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide.

Molecular Properties

• Compound Name: (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide
• PubChem CID: 90358039
• Molecular Formula: C26H29Cl2N3O4
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.15
• IUPAC Name: (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide
• SMILES: C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N([C@H](CCC)C(=O)N(N)C(C)=O)C1=O
• InChI: InChI=1S/C26H29Cl2N3O4/c1-4-7-21(25(33)31(29)16(3)32)30-23(17-11-13-19(27)14-12-17)24(18-9-6-10-20(28)15-18)35-22(8-5-2)26(30)34/h5-6,9-15,21-24H,2,4,7-8,29H2,1,3H3/t21-,22-,23+,24-/m1/s1
• InChIKey: YKKHJLYBLAUECP-JLLPCOHGSA-N
• XLogP: 5.00
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide?

The IUPAC name of (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide (CID 90358039) is (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide.

What is the SMILES notation for (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide?

The canonical SMILES for (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide is C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N([C@H](CCC)C(=O)N(N)C(C)=O)C1=O.

What is the InChIKey of (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide?

The InChIKey is YKKHJLYBLAUECP-JLLPCOHGSA-N. The full InChI is InChI=1S/C26H29Cl2N3O4/c1-4-7-21(25(33)31(29)16(3)32)30-23(17-11-13-19(27)14-12-17)24(18-9-6-10-20(28)15-18)35-22(8-5-2)26(30)34/h5-6,9-15,21-24H,2,4,7-8,29H2,1,3H3/t21-,22-,23+,24-/m1/s1.

What are the key properties of (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide?

(2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide has a molecular weight of 518.44 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide is sourced from PubChem (CID 90358039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).