2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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

C38H30BrN3O6S2 — CID 19253302

About 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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 19253302) has the molecular formula C38H30BrN3O6S2 and a molecular weight of 768.71 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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: 19253302
• Molecular Formula: C38H30BrN3O6S2
• Molecular Weight: 768.71 g/mol
• Exact Mass: 767.08
• IUPAC Name: 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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: COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3cc(Br)ccc3OCC(=O)Nc3ccc5ccccc5c3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C38H30BrN3O6S2/c1-47-23-11-9-22(10-12-23)42-36(44)31-25-16-26(32(31)37(42)45)33-30(25)29(34-35(49-33)41-38(46)50-34)24-15-20(39)7-13-27(24)48-17-28(43)40-21-8-6-18-4-2-3-5-19(18)14-21/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: OPTJMWWSISLQFX-AFXOBCKVSA-N
• XLogP: 7.06
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.71
LogP ≤ 5	7.06
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-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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 19253302) is 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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 COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3cc(Br)ccc3OCC(=O)Nc3ccc5ccccc5c3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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 OPTJMWWSISLQFX-AFXOBCKVSA-N. The full InChI is InChI=1S/C38H30BrN3O6S2/c1-47-23-11-9-22(10-12-23)42-36(44)31-25-16-26(32(31)37(42)45)33-30(25)29(34-35(49-33)41-38(46)50-34)24-15-20(39)7-13-27(24)48-17-28(43)40-21-8-6-18-4-2-3-5-19(18)14-21/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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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 768.71 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-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 19253302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).