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

C24H26Cl2N2O3 — CID 90357944

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

(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide (PubChem CID 90357944) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide
• PubChem CID: 90357944
• Molecular Formula: C24H26Cl2N2O3
• Molecular Weight: 461.39 g/mol
• Exact Mass: 460.13
• IUPAC Name: (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide
• SMILES: C=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CCC)C(N)=O)C1=O
• InChI: InChI=1S/C24H26Cl2N2O3/c1-3-6-19(23(27)29)28-21(15-10-12-17(25)13-11-15)22(16-8-5-9-18(26)14-16)31-20(7-4-2)24(28)30/h4-5,8-14,19-22H,2-3,6-7H2,1H3,(H2,27,29)/t19?,20-,21+,22-/m0/s1
• InChIKey: HKXGAJPXRILQBO-KBRMVUAJSA-N
• XLogP: 5.23
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.39
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide (CID 90357944) is (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide.

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

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

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

The InChIKey is HKXGAJPXRILQBO-KBRMVUAJSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c1-3-6-19(23(27)29)28-21(15-10-12-17(25)13-11-15)22(16-8-5-9-18(26)14-16)31-20(7-4-2)24(28)30/h4-5,8-14,19-22H,2-3,6-7H2,1H3,(H2,27,29)/t19?,20-,21+,22-/m0/s1.

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

(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide has a molecular weight of 461.39 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide is sourced from PubChem (CID 90357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).