ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate

C32H41NO7 — CID 10554721

About ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate

ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate (PubChem CID 10554721) has the molecular formula C32H41NO7 and a molecular weight of 551.68 g/mol. Its IUPAC name is ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate
• PubChem CID: 10554721
• Molecular Formula: C32H41NO7
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.29
• IUPAC Name: ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate
• SMILES: C=C(CC(=O)[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C32H41NO7/c1-7-36-30(35)22(2)18-25(34)27(29-28(39-32(5,6)40-29)26-21-37-31(3,4)38-26)33(19-23-14-10-8-11-15-23)20-24-16-12-9-13-17-24/h8-17,26-29H,2,7,18-21H2,1,3-6H3/t26-,27-,28-,29-/m1/s1
• InChIKey: XFFNTNHSUWFGJM-CXDXLJMYSA-N
• XLogP: 4.81
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate?

The IUPAC name of ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate (CID 10554721) is ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate.

What is the SMILES notation for ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate?

The canonical SMILES for ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate is C=C(CC(=O)[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC.

What is the InChIKey of ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate?

The InChIKey is XFFNTNHSUWFGJM-CXDXLJMYSA-N. The full InChI is InChI=1S/C32H41NO7/c1-7-36-30(35)22(2)18-25(34)27(29-28(39-32(5,6)40-29)26-21-37-31(3,4)38-26)33(19-23-14-10-8-11-15-23)20-24-16-12-9-13-17-24/h8-17,26-29H,2,7,18-21H2,1,3-6H3/t26-,27-,28-,29-/m1/s1.

What are the key properties of ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate?

ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate has a molecular weight of 551.68 g/mol, XLogP of 4.81, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate is sourced from PubChem (CID 10554721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).