(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid

C27H30Cl2N2O6 — CID 90357858

About (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid

(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid (PubChem CID 90357858) has the molecular formula C27H30Cl2N2O6 and a molecular weight of 549.45 g/mol. Its IUPAC name is (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid
• PubChem CID: 90357858
• Molecular Formula: C27H30Cl2N2O6
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.15
• IUPAC Name: (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid
• SMILES: CCCC(C(=O)O)N1C(=O)[C@H](CC(=O)N2CCOCC2)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30Cl2N2O6/c1-2-4-21(27(34)35)31-24(17-7-9-19(28)10-8-17)25(18-5-3-6-20(29)15-18)37-22(26(31)33)16-23(32)30-11-13-36-14-12-30/h3,5-10,15,21-22,24-25H,2,4,11-14,16H2,1H3,(H,34,35)/t21?,22-,24+,25-/m0/s1
• InChIKey: VCHJPDFVEKENPJ-NLLSDWGDSA-N
• XLogP: 4.51
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid?

The IUPAC name of (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid (CID 90357858) is (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid.

What is the SMILES notation for (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid?

The canonical SMILES for (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@H](CC(=O)N2CCOCC2)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid?

The InChIKey is VCHJPDFVEKENPJ-NLLSDWGDSA-N. The full InChI is InChI=1S/C27H30Cl2N2O6/c1-2-4-21(27(34)35)31-24(17-7-9-19(28)10-8-17)25(18-5-3-6-20(29)15-18)37-22(26(31)33)16-23(32)30-11-13-36-14-12-30/h3,5-10,15,21-22,24-25H,2,4,11-14,16H2,1H3,(H,34,35)/t21?,22-,24+,25-/m0/s1.

What are the key properties of (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid?

(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 549.45 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid is sourced from PubChem (CID 90357858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).