[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

C30H32ClNO7 — CID 147204665

About [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate

[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 147204665) has the molecular formula C30H32ClNO7 and a molecular weight of 554.04 g/mol. Its IUPAC name is [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• PubChem CID: 147204665
• Molecular Formula: C30H32ClNO7
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.19
• IUPAC Name: [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
• SMILES: COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Cc2ccc(Cl)cc2)c2ccccc2)c1OCOC(C)=O
• InChI: InChI=1S/C30H32ClNO7/c1-19(16-26(34)28-29(38-18-37-21(3)33)27(36-4)14-15-32-28)30(35)39-20(2)25(23-8-6-5-7-9-23)17-22-10-12-24(31)13-11-22/h5-15,19-20,25H,16-18H2,1-4H3/t19-,20+,25+/m1/s1
• InChIKey: CEAGZGPOOOOIKI-RNHFSVANSA-N
• XLogP: 5.81
• TPSA: 101.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The IUPAC name of [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 147204665) is [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The canonical SMILES for [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@@H](C)[C@H](Cc2ccc(Cl)cc2)c2ccccc2)c1OCOC(C)=O.

What is the InChIKey of [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

The InChIKey is CEAGZGPOOOOIKI-RNHFSVANSA-N. The full InChI is InChI=1S/C30H32ClNO7/c1-19(16-26(34)28-29(38-18-37-21(3)33)27(36-4)14-15-32-28)30(35)39-20(2)25(23-8-6-5-7-9-23)17-22-10-12-24(31)13-11-22/h5-15,19-20,25H,16-18H2,1-4H3/t19-,20+,25+/m1/s1.

What are the key properties of [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate?

[(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 554.04 g/mol, XLogP of 5.81, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-(4-chlorophenyl)-3-phenylbutan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 147204665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).