2-[(1S,8R,9S)-8-[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

C27H23N3O9S2 — CID 19253883

About 2-[(1S,8R,9S)-8-[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-[(1S,8R,9S)-8-[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 19253883) has the molecular formula C27H23N3O9S2 and a molecular weight of 597.63 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-[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-[(1S,8R,9S)-8-[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: 19253883
• Molecular Formula: C27H23N3O9S2
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.09
• IUPAC Name: 2-[(1S,8R,9S)-8-[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)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C27H23N3O9S2/c1-2-38-26(36)13-7-9-14(10-8-13)28-17(31)12-39-16-6-4-3-5-15(16)19-20-22(40-23-21(19)41-27(37)29-23)25(35)30(24(20)34)11-18(32)33/h3-10,19-20,22H,2,11-12H2,1H3,(H,28,31)(H,29,37)(H,32,33)/t19-,20+,22-/m0/s1
• InChIKey: UTVRSMYHSGWICV-VWPQPMDRSA-N
• XLogP: 2.31
• TPSA: 172.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	2.31
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-[(1S,8R,9S)-8-[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-[(1S,8R,9S)-8-[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 19253883) is 2-[(1S,8R,9S)-8-[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-[(1S,8R,9S)-8-[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-[(1S,8R,9S)-8-[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)COc2ccccc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]23)cc1.

What is the InChIKey of 2-[(1S,8R,9S)-8-[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 UTVRSMYHSGWICV-VWPQPMDRSA-N. The full InChI is InChI=1S/C27H23N3O9S2/c1-2-38-26(36)13-7-9-14(10-8-13)28-17(31)12-39-16-6-4-3-5-15(16)19-20-22(40-23-21(19)41-27(37)29-23)25(35)30(24(20)34)11-18(32)33/h3-10,19-20,22H,2,11-12H2,1H3,(H,28,31)(H,29,37)(H,32,33)/t19-,20+,22-/m0/s1.

What are the key properties of 2-[(1S,8R,9S)-8-[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-[(1S,8R,9S)-8-[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 597.63 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-8-[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 19253883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).