2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C27H22BrN3O9S2 — CID 43851755

About 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (PubChem CID 43851755) has the molecular formula C27H22BrN3O9S2 and a molecular weight of 676.52 g/mol. Its IUPAC name is 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• PubChem CID: 43851755
• Molecular Formula: C27H22BrN3O9S2
• Molecular Weight: 676.52 g/mol
• Exact Mass: 675.00
• IUPAC Name: 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)cc1
• InChI: InChI=1S/C27H22BrN3O9S2/c1-2-39-26(37)12-3-6-14(7-4-12)29-17(32)11-40-16-8-5-13(28)9-15(16)19-20-22(41-23-21(19)42-27(38)30-23)25(36)31(24(20)35)10-18(33)34/h3-9,19-20,22H,2,10-11H2,1H3,(H,29,32)(H,30,38)(H,33,34)/t19-,20?,22?/m0/s1
• InChIKey: HRIKAHVYAPYLLR-YMISUZCDSA-N
• XLogP: 3.07
• TPSA: 172.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The IUPAC name of 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 43851755) is 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

What is the SMILES notation for 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The canonical SMILES for 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)cc1.

What is the InChIKey of 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The InChIKey is HRIKAHVYAPYLLR-YMISUZCDSA-N. The full InChI is InChI=1S/C27H22BrN3O9S2/c1-2-39-26(37)12-3-6-14(7-4-12)29-17(32)11-40-16-8-5-13(28)9-15(16)19-20-22(41-23-21(19)42-27(38)30-23)25(36)31(24(20)35)10-18(33)34/h3-9,19-20,22H,2,10-11H2,1H3,(H,29,32)(H,30,38)(H,33,34)/t19-,20?,22?/m0/s1.

What are the key properties of 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid has a molecular weight of 676.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-[5-bromo-2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is sourced from PubChem (CID 43851755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).