2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide

C40H32F3N3O6S2 — CID 43851459

About 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide

2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide (PubChem CID 43851459) has the molecular formula C40H32F3N3O6S2 and a molecular weight of 771.84 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
• PubChem CID: 43851459
• Molecular Formula: C40H32F3N3O6S2
• Molecular Weight: 771.84 g/mol
• Exact Mass: 771.17
• IUPAC Name: 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1OCC(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C40H32F3N3O6S2/c1-2-51-28-16-20(14-15-27(28)52-18-29(47)44-25-12-7-9-19-8-3-4-10-21(19)25)30-31-22-17-23(34(31)53-36-35(30)54-39(50)45-36)33-32(22)37(48)46(38(33)49)26-13-6-5-11-24(26)40(41,42)43/h3-16,22-23,30-34H,2,17-18H2,1H3,(H,44,47)(H,45,50)/t22-,23-,30-,31?,32?,33?,34?/m1/s1
• InChIKey: AKVHWPOOLJIRKZ-PLGDUMGZSA-N
• XLogP: 7.70
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.84
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide (CID 43851459) is 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1OCC(=O)Nc1cccc2ccccc12.

What is the InChIKey of 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

The InChIKey is AKVHWPOOLJIRKZ-PLGDUMGZSA-N. The full InChI is InChI=1S/C40H32F3N3O6S2/c1-2-51-28-16-20(14-15-27(28)52-18-29(47)44-25-12-7-9-19-8-3-4-10-21(19)25)30-31-22-17-23(34(31)53-36-35(30)54-39(50)45-36)33-32(22)37(48)46(38(33)49)26-13-6-5-11-24(26)40(41,42)43/h3-16,22-23,30-34H,2,17-18H2,1H3,(H,44,47)(H,45,50)/t22-,23-,30-,31?,32?,33?,34?/m1/s1.

What are the key properties of 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide?

2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide has a molecular weight of 771.84 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 43851459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).