2-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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

C28H21N3O7S2 — CID 78580207

About 2-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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 78580207) has the molecular formula C28H21N3O7S2 and a molecular weight of 575.62 g/mol. Its IUPAC name is 2-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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: 78580207
• Molecular Formula: C28H21N3O7S2
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.08
• IUPAC Name: 2-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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: O=C(O)CN1C(=O)C2Sc3[nH]c(=O)sc3[C@H](c3cccc(OCC(=O)Nc4ccc5ccccc5c4)c3)C2C1=O
• InChI: InChI=1S/C28H21N3O7S2/c32-19(29-17-9-8-14-4-1-2-5-15(14)10-17)13-38-18-7-3-6-16(11-18)21-22-24(39-25-23(21)40-28(37)30-25)27(36)31(26(22)35)12-20(33)34/h1-11,21-22,24H,12-13H2,(H,29,32)(H,30,37)(H,33,34)/t21-,22?,24?/m1/s1
• InChIKey: KQUQSJABTJIENI-ZLHNRXBCSA-N
• XLogP: 3.28
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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 78580207) is 2-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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 O=C(O)CN1C(=O)C2Sc3[nH]c(=O)sc3[C@H](c3cccc(OCC(=O)Nc4ccc5ccccc5c4)c3)C2C1=O.

What is the InChIKey of 2-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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 KQUQSJABTJIENI-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H21N3O7S2/c32-19(29-17-9-8-14-4-1-2-5-15(14)10-17)13-38-18-7-3-6-16(11-18)21-22-24(39-25-23(21)40-28(37)30-25)27(36)31(26(22)35)12-20(33)34/h1-11,21-22,24H,12-13H2,(H,29,32)(H,30,37)(H,33,34)/t21-,22?,24?/m1/s1.

What are the key properties of 2-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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 575.62 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[3-[2-(naphthalen-2-ylamino)-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 78580207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).