2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide

C38H30BrN3O5S2 — CID 43850506

About 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide

2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide (PubChem CID 43850506) has the molecular formula C38H30BrN3O5S2 and a molecular weight of 752.71 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide
• PubChem CID: 43850506
• Molecular Formula: C38H30BrN3O5S2
• Molecular Weight: 752.71 g/mol
• Exact Mass: 751.08
• IUPAC Name: 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide
• SMILES: Cc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4cc(Br)ccc4OCC(=O)Nc4ccc5ccccc5c4)C32)cc1
• InChI: InChI=1S/C38H30BrN3O5S2/c1-18-6-11-23(12-7-18)42-36(44)31-25-16-26(32(31)37(42)45)33-30(25)29(34-35(48-33)41-38(46)49-34)24-15-21(39)9-13-27(24)47-17-28(43)40-22-10-8-19-4-2-3-5-20(19)14-22/h2-15,25-26,29-33H,16-17H2,1H3,(H,40,43)(H,41,46)/t25-,26-,29-,30?,31?,32?,33?/m1/s1
• InChIKey: IAYZPYKRSKSFQG-MASWQWKCSA-N
• XLogP: 7.36
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.71
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide (CID 43850506) is 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide is Cc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4[C@H](c4cc(Br)ccc4OCC(=O)Nc4ccc5ccccc5c4)C32)cc1.

What is the InChIKey of 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide?

The InChIKey is IAYZPYKRSKSFQG-MASWQWKCSA-N. The full InChI is InChI=1S/C38H30BrN3O5S2/c1-18-6-11-23(12-7-18)42-36(44)31-25-16-26(32(31)37(42)45)33-30(25)29(34-35(48-33)41-38(46)49-34)24-15-21(39)9-13-27(24)47-17-28(43)40-22-10-8-19-4-2-3-5-20(19)14-22/h2-15,25-26,29-33H,16-17H2,1H3,(H,40,43)(H,41,46)/t25-,26-,29-,30?,31?,32?,33?/m1/s1.

What are the key properties of 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide?

2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide has a molecular weight of 752.71 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-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]phenoxy]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 43850506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).