2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid

C32H31BrN2O6S2 — CID 19252165

About 2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid

2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid (PubChem CID 19252165) has the molecular formula C32H31BrN2O6S2 and a molecular weight of 683.65 g/mol. Its IUPAC name is 2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
• PubChem CID: 19252165
• Molecular Formula: C32H31BrN2O6S2
• Molecular Weight: 683.65 g/mol
• Exact Mass: 682.08
• IUPAC Name: 2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
• SMILES: Cc1ccc(COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)cc1
• InChI: InChI=1S/C32H31BrN2O6S2/c1-13(2)25(31(38)39)35-29(36)23-18-11-19(24(23)30(35)37)26-22(18)21(27-28(42-26)34-32(40)43-27)17-10-16(33)8-9-20(17)41-12-15-6-4-14(3)5-7-15/h4-10,13,18-19,21-26H,11-12H2,1-3H3,(H,34,40)(H,38,39)
• InChIKey: BAHHBDPBJBJECJ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.65
LogP ≤ 5	5.67
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-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid (CID 19252165) is 2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid is Cc1ccc(COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)cc1.

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

The InChIKey is BAHHBDPBJBJECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN2O6S2/c1-13(2)25(31(38)39)35-29(36)23-18-11-19(24(23)30(35)37)26-22(18)21(27-28(42-26)34-32(40)43-27)17-10-16(33)8-9-20(17)41-12-15-6-4-14(3)5-7-15/h4-10,13,18-19,21-26H,11-12H2,1-3H3,(H,34,40)(H,38,39).

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

2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid has a molecular weight of 683.65 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid is sourced from PubChem (CID 19252165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).