4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid

C31H29BrN2O6S2 — CID 19252052

About 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid

4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid (PubChem CID 19252052) has the molecular formula C31H29BrN2O6S2 and a molecular weight of 669.62 g/mol. Its IUPAC name is 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid.

Molecular Properties

• Compound Name: 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid
• PubChem CID: 19252052
• Molecular Formula: C31H29BrN2O6S2
• Molecular Weight: 669.62 g/mol
• Exact Mass: 668.07
• IUPAC Name: 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid
• SMILES: Cc1cccc(COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)c1
• InChI: InChI=1S/C31H29BrN2O6S2/c1-14-4-2-5-15(10-14)13-40-20-8-7-16(32)11-17(20)22-23-18-12-19(26(23)41-28-27(22)42-31(39)33-28)25-24(18)29(37)34(30(25)38)9-3-6-21(35)36/h2,4-5,7-8,10-11,18-19,22-26H,3,6,9,12-13H2,1H3,(H,33,39)(H,35,36)
• InChIKey: YIGASKCAPIXODI-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.62
LogP ≤ 5	5.42
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 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid?

The IUPAC name of 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid (CID 19252052) is 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid.

What is the SMILES notation for 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid?

The canonical SMILES for 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid is Cc1cccc(COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)c1.

What is the InChIKey of 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid?

The InChIKey is YIGASKCAPIXODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN2O6S2/c1-14-4-2-5-15(10-14)13-40-20-8-7-16(32)11-17(20)22-23-18-12-19(26(23)41-28-27(22)42-31(39)33-28)25-24(18)29(37)34(30(25)38)9-3-6-21(35)36/h2,4-5,7-8,10-11,18-19,22-26H,3,6,9,12-13H2,1H3,(H,33,39)(H,35,36).

What are the key properties of 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid?

4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid has a molecular weight of 669.62 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9S)-9-[5-bromo-2-[(3-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]butanoic acid is sourced from PubChem (CID 19252052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).