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

C39H32BrN3O6S2 — CID 78581890

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

2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide (PubChem CID 78581890) has the molecular formula C39H32BrN3O6S2 and a molecular weight of 782.74 g/mol. Its IUPAC name is 2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide
• PubChem CID: 78581890
• Molecular Formula: C39H32BrN3O6S2
• Molecular Weight: 782.74 g/mol
• Exact Mass: 781.09
• IUPAC Name: 2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Br)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C39H32BrN3O6S2/c1-2-48-28-16-20(10-15-27(28)49-18-29(44)41-26-9-5-7-19-6-3-4-8-23(19)26)30-31-24-17-25(34(31)50-36-35(30)51-39(47)42-36)33-32(24)37(45)43(38(33)46)22-13-11-21(40)12-14-22/h3-16,24-25,30-34H,2,17-18H2,1H3,(H,41,44)(H,42,47)
• InChIKey: IAWOGDDOQVZRJT-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.74
LogP ≤ 5	7.45
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-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide (CID 78581890) is 2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide.

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

The canonical SMILES for 2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Br)cc6)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc2ccccc12.

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

The InChIKey is IAWOGDDOQVZRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BrN3O6S2/c1-2-48-28-16-20(10-15-27(28)49-18-29(44)41-26-9-5-7-19-6-3-4-8-23(19)26)30-31-24-17-25(34(31)50-36-35(30)51-39(47)42-36)33-32(24)37(45)43(38(33)46)22-13-11-21(40)12-14-22/h3-16,24-25,30-34H,2,17-18H2,1H3,(H,41,44)(H,42,47).

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

2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide has a molecular weight of 782.74 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 78581890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).