(1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C33H27BrN2O4S2 — CID 43849614

About (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 43849614) has the molecular formula C33H27BrN2O4S2 and a molecular weight of 659.63 g/mol. Its IUPAC name is (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 43849614
• Molecular Formula: C33H27BrN2O4S2
• Molecular Weight: 659.63 g/mol
• Exact Mass: 658.06
• IUPAC Name: (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1ccccc1COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3)C(=O)C21
• InChI: InChI=1S/C33H27BrN2O4S2/c1-16-7-5-6-8-17(16)15-40-23-12-11-18(34)13-20(23)24-25-21-14-22(28(25)41-30-29(24)42-33(39)35-30)27-26(21)31(37)36(32(27)38)19-9-3-2-4-10-19/h2-13,21-22,24-28H,14-15H2,1H3,(H,35,39)/t21-,22-,24?,25?,26?,27?,28?/m1/s1
• InChIKey: QKEXZMZOPQUZPC-JPBQIDROSA-N
• XLogP: 6.76
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.63
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849614) is (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

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

The canonical SMILES for (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccccc1COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3)C(=O)C21.

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

The InChIKey is QKEXZMZOPQUZPC-JPBQIDROSA-N. The full InChI is InChI=1S/C33H27BrN2O4S2/c1-16-7-5-6-8-17(16)15-40-23-12-11-18(34)13-20(23)24-25-21-14-22(28(25)41-30-29(24)42-33(39)35-30)27-26(21)31(37)36(32(27)38)19-9-3-2-4-10-19/h2-13,21-22,24-28H,14-15H2,1H3,(H,35,39)/t21-,22-,24?,25?,26?,27?,28?/m1/s1.

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

(1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 659.63 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 43849614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).