2-[(1S,8R,9S)-8-[3-ethoxy-4-[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

C29H27N3O10S2 — CID 19253865

About 2-[(1S,8R,9S)-8-[3-ethoxy-4-[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-[(1S,8R,9S)-8-[3-ethoxy-4-[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 19253865) has the molecular formula C29H27N3O10S2 and a molecular weight of 641.68 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-[3-ethoxy-4-[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-[(1S,8R,9S)-8-[3-ethoxy-4-[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: 19253865
• Molecular Formula: C29H27N3O10S2
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.11
• IUPAC Name: 2-[(1S,8R,9S)-8-[3-ethoxy-4-[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([C@@H]3c4sc(=O)[nH]c4S[C@@H]4C(=O)N(CC(=O)O)C(=O)[C@H]34)cc2OCC)cc1
• InChI: InChI=1S/C29H27N3O10S2/c1-3-40-18-11-15(7-10-17(18)42-13-19(33)30-16-8-5-14(6-9-16)28(38)41-4-2)21-22-24(43-25-23(21)44-29(39)31-25)27(37)32(26(22)36)12-20(34)35/h5-11,21-22,24H,3-4,12-13H2,1-2H3,(H,30,33)(H,31,39)(H,34,35)/t21-,22+,24-/m0/s1
• InChIKey: OCAVRRGKRRDSRG-ZDXQCDESSA-N
• XLogP: 2.71
• TPSA: 181.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(1S,8R,9S)-8-[3-ethoxy-4-[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-[(1S,8R,9S)-8-[3-ethoxy-4-[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 19253865) is 2-[(1S,8R,9S)-8-[3-ethoxy-4-[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-[(1S,8R,9S)-8-[3-ethoxy-4-[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-[(1S,8R,9S)-8-[3-ethoxy-4-[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([C@@H]3c4sc(=O)[nH]c4S[C@@H]4C(=O)N(CC(=O)O)C(=O)[C@H]34)cc2OCC)cc1.

What is the InChIKey of 2-[(1S,8R,9S)-8-[3-ethoxy-4-[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 OCAVRRGKRRDSRG-ZDXQCDESSA-N. The full InChI is InChI=1S/C29H27N3O10S2/c1-3-40-18-11-15(7-10-17(18)42-13-19(33)30-16-8-5-14(6-9-16)28(38)41-4-2)21-22-24(43-25-23(21)44-29(39)31-25)27(37)32(26(22)36)12-20(34)35/h5-11,21-22,24H,3-4,12-13H2,1-2H3,(H,30,33)(H,31,39)(H,34,35)/t21-,22+,24-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-8-[3-ethoxy-4-[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-[(1S,8R,9S)-8-[3-ethoxy-4-[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 641.68 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-8-[3-ethoxy-4-[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 19253865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).