(1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C86H116N14O19S4 — CID 158207771

About (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 158207771) has the molecular formula C86H116N14O19S4 and a molecular weight of 1778.22 g/mol. Its IUPAC name is (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• PubChem CID: 158207771
• Molecular Formula: C86H116N14O19S4
• Molecular Weight: 1778.22 g/mol
• Exact Mass: 1776.74
• IUPAC Name: (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45CC4/C=C\CCCCS(=O)(=O)NC5=O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.N[C@]12CC1/C=C\CCCCS(=O)(=O)NC2=O
• InChI: InChI=1S/C43H57N7O9S2.C33H43N5O7S.C10H16N2O3S/c1-25(2)44-40-46-33(24-60-40)32-21-35(30-17-16-28(57-6)19-31(30)45-32)58-29-20-34(37(51)48-43-22-26(43)13-9-7-8-12-18-61(55,56)49-39(43)53)50(23-29)38(52)36(42(3,4)5)47-41(54)59-27-14-10-11-15-27;1-18(2)34-31-36-25(17-46-31)24-15-27(22-12-11-20(43-6)13-23(22)35-24)44-21-14-26(30(40)41)38(16-21)29(39)28(33(3,4)5)37-32(42)45-19-9-7-8-10-19;11-10-7-8(10)5-3-1-2-4-6-16(14,15)12-9(10)13/h9,13,16-17,19,21,24-27,29,34,36H,7-8,10-12,14-15,18,20,22-23H2,1-6H3,(H,44,46)(H,47,54)(H,48,51)(H,49,53);11-13,15,17-19,21,26,28H,7-10,14,16H2,1-6H3,(H,34,36)(H,37,42)(H,40,41);3,5,8H,1-2,4,6-7,11H2,(H,12,13)/b13-9-;;5-3-/t26?,29-,34+,36-,43-;21-,26+,28-;8?,10-/m111/s1
• InChIKey: GBRWAYHVQCBWMX-LOQGDPQCSA-N
• XLogP: 11.27
• TPSA: 448.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1778.22
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The IUPAC name of (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 158207771) is (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45CC4/C=C\CCCCS(=O)(=O)NC5=O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.N[C@]12CC1/C=C\CCCCS(=O)(=O)NC2=O.

What is the InChIKey of (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

The InChIKey is GBRWAYHVQCBWMX-LOQGDPQCSA-N. The full InChI is InChI=1S/C43H57N7O9S2.C33H43N5O7S.C10H16N2O3S/c1-25(2)44-40-46-33(24-60-40)32-21-35(30-17-16-28(57-6)19-31(30)45-32)58-29-20-34(37(51)48-43-22-26(43)13-9-7-8-12-18-61(55,56)49-39(43)53)50(23-29)38(52)36(42(3,4)5)47-41(54)59-27-14-10-11-15-27;1-18(2)34-31-36-25(17-46-31)24-15-27(22-12-11-20(43-6)13-23(22)35-24)44-21-14-26(30(40)41)38(16-21)29(39)28(33(3,4)5)37-32(42)45-19-9-7-8-10-19;11-10-7-8(10)5-3-1-2-4-6-16(14,15)12-9(10)13/h9,13,16-17,19,21,24-27,29,34,36H,7-8,10-12,14-15,18,20,22-23H2,1-6H3,(H,44,46)(H,47,54)(H,48,51)(H,49,53);11-13,15,17-19,21,26,28H,7-10,14,16H2,1-6H3,(H,34,36)(H,37,42)(H,40,41);3,5,8H,1-2,4,6-7,11H2,(H,12,13)/b13-9-;;5-3-/t26?,29-,34+,36-,43-;21-,26+,28-;8?,10-/m111/s1.

What are the key properties of (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?

(1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 1778.22 g/mol, XLogP of 11.27, 21 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9Z)-1-amino-4,4-dioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-2-one;cyclopentyl N-[(2S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(1R,9Z)-2,4,4-trioxo-4λ6-thia-3-azabicyclo[9.1.0]dodec-9-en-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158207771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).