2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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

C26H23N3O8S2 — CID 43851691

IUPAC2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H23N3O8S2/c1-12-5-3-4-6-14(12)27-17(30)11-37-15-8-7-13(9-16(15)36-2)19-20-22(38-23-21(19)39-26(35)28-23)25(34)29(24(20)33)10-18(31)32/h3-9,19-20,22H,10-11H2,1-2H3,(H,27,30)(H,28,35)(H,31,32)/t19-,20?,22?/m0/s1
InChIKeyZHGAWTNLTRBOGW-YMISUZCDSA-N
MW569.62 g/mol
LogP2.45
Rot. Bonds8

About 2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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-[3-methoxy-4-[2-(2-methylanilino)-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 43851691) has the molecular formula C26H23N3O8S2 and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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 Name2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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 CID43851691
Molecular FormulaC26H23N3O8S2
Molecular Weight569.62 g/mol
Exact Mass569.09
IUPAC Name2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H23N3O8S2/c1-12-5-3-4-6-14(12)27-17(30)11-37-15-8-7-13(9-16(15)36-2)19-20-22(38-23-21(19)39-26(35)28-23)25(34)29(24(20)33)10-18(31)32/h3-9,19-20,22H,10-11H2,1-2H3,(H,27,30)(H,28,35)(H,31,32)/t19-,20?,22?/m0/s1
InChIKeyZHGAWTNLTRBOGW-YMISUZCDSA-N
XLogP2.45
TPSA155.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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 with MolForge

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Related Compounds

2-[4-[11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 43852951
2-[(1S,8R,9S)-8-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 19253853
2-[(8S)-8-[3-ethoxy-4-[2-(4-methoxyanilino)-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 78581147
2-[(8S)-8-[3-ethoxy-4-[2-(4-methylanilino)-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 78581142
2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 19255259
2-[(8R)-8-[3-methoxy-4-(2-morpholin-4-yl-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 43851686
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
2-[(8S)-8-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 78578799
N-(4-methoxyphenyl)-2-[2-methoxy-4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetamide
CID 43852695
N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254859
2-[2-ethoxy-4-[11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
CID 43852339
2-[(8R)-5,10,12-trioxo-8-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 43851652

Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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-[3-methoxy-4-[2-(2-methylanilino)-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 43851691) is 2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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-[3-methoxy-4-[2-(2-methylanilino)-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-[3-methoxy-4-[2-(2-methylanilino)-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 COc1cc([C@@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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 ZHGAWTNLTRBOGW-YMISUZCDSA-N. The full InChI is InChI=1S/C26H23N3O8S2/c1-12-5-3-4-6-14(12)27-17(30)11-37-15-8-7-13(9-16(15)36-2)19-20-22(38-23-21(19)39-26(35)28-23)25(34)29(24(20)33)10-18(31)32/h3-9,19-20,22H,10-11H2,1-2H3,(H,27,30)(H,28,35)(H,31,32)/t19-,20?,22?/m0/s1.
What are the key properties of 2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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-[3-methoxy-4-[2-(2-methylanilino)-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 569.62 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-[3-methoxy-4-[2-(2-methylanilino)-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 43851691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).