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

C35H31N3O6S2 — CID 43851302

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

2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 43851302) has the molecular formula C35H31N3O6S2 and a molecular weight of 653.78 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 43851302
• Molecular Formula: C35H31N3O6S2
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.17
• IUPAC Name: 2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C35H31N3O6S2/c1-17-8-11-19(12-9-17)36-25(39)16-44-23-13-10-18(14-24(23)43-2)26-27-21-15-22(30(27)45-32-31(26)46-35(42)37-32)29-28(21)33(40)38(34(29)41)20-6-4-3-5-7-20/h3-14,21-22,26-30H,15-16H2,1-2H3,(H,36,39)(H,37,42)/t21-,22-,26-,27?,28?,29?,30?/m1/s1
• InChIKey: PFKGMXDEFYEPEK-OZGMHLJRSA-N
• XLogP: 5.45
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	5.45
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-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide (CID 43851302) is 2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide is COc1cc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is PFKGMXDEFYEPEK-OZGMHLJRSA-N. The full InChI is InChI=1S/C35H31N3O6S2/c1-17-8-11-19(12-9-17)36-25(39)16-44-23-13-10-18(14-24(23)43-2)26-27-21-15-22(30(27)45-32-31(26)46-35(42)37-32)29-28(21)33(40)38(34(29)41)20-6-4-3-5-7-20/h3-14,21-22,26-30H,15-16H2,1-2H3,(H,36,39)(H,37,42)/t21-,22-,26-,27?,28?,29?,30?/m1/s1.

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

2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 653.78 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 43851302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).