ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C34H26N4O6S2 — CID 16635143

About ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 16635143) has the molecular formula C34H26N4O6S2 and a molecular weight of 650.74 g/mol. Its IUPAC name is ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 16635143
• Molecular Formula: C34H26N4O6S2
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.13
• IUPAC Name: ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc5ccccc45)[C@H](c4cccnc4)C3C2=O)cc1
• InChI: InChI=1S/C34H26N4O6S2/c1-2-44-33(42)20-12-14-22(15-13-20)38-30(40)27-26(21-9-6-16-35-17-21)29-32(45-28(27)31(38)41)37(34(43)46-29)18-25(39)36-24-11-5-8-19-7-3-4-10-23(19)24/h3-17,26-28H,2,18H2,1H3,(H,36,39)/t26-,27?,28?/m1/s1
• InChIKey: UKUWUVXYGIOROQ-VOYUOQKBSA-N
• XLogP: 5.07
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
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 ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 16635143) is ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

What is the SMILES notation for ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc5ccccc45)[C@H](c4cccnc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The InChIKey is UKUWUVXYGIOROQ-VOYUOQKBSA-N. The full InChI is InChI=1S/C34H26N4O6S2/c1-2-44-33(42)20-12-14-22(15-13-20)38-30(40)27-26(21-9-6-16-35-17-21)29-32(45-28(27)31(38)41)37(34(43)46-29)18-25(39)36-24-11-5-8-19-7-3-4-10-23(19)24/h3-17,26-28H,2,18H2,1H3,(H,36,39)/t26-,27?,28?/m1/s1.

What are the key properties of ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 650.74 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 16635143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).