2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid

C28H33Cl2NO4 — CID 163661108

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 163661108) has the molecular formula C28H33Cl2NO4 and a molecular weight of 518.48 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 163661108
• Molecular Formula: C28H33Cl2NO4
• Molecular Weight: 518.48 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CC(C)(C)CC[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H33Cl2NO4/c1-28(2,3)14-13-22(17-7-8-17)31-25(18-9-11-20(29)12-10-18)26(19-5-4-6-21(30)15-19)35-23(27(31)34)16-24(32)33/h4-6,9-12,15,17,22-23,25-26H,7-8,13-14,16H2,1-3H3,(H,32,33)/t22-,23-,25-,26-/m1/s1
• InChIKey: IULLNCXKQSOYCO-OQUNMALSSA-N
• XLogP: 7.08
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid (CID 163661108) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid is CC(C)(C)CC[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is IULLNCXKQSOYCO-OQUNMALSSA-N. The full InChI is InChI=1S/C28H33Cl2NO4/c1-28(2,3)14-13-22(17-7-8-17)31-25(18-9-11-20(29)12-10-18)26(19-5-4-6-21(30)15-19)35-23(27(31)34)16-24(32)33/h4-6,9-12,15,17,22-23,25-26H,7-8,13-14,16H2,1-3H3,(H,32,33)/t22-,23-,25-,26-/m1/s1.

What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid?

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 518.48 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 163661108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).