tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride

C93H128ClN13O28S2 — CID 162232691

About tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride

tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride (PubChem CID 162232691) has the molecular formula C93H128ClN13O28S2 and a molecular weight of 1975.70 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride
• PubChem CID: 162232691
• Molecular Formula: C93H128ClN13O28S2
• Molecular Weight: 1975.70 g/mol
• Exact Mass: 1973.81
• IUPAC Name: tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride
• SMILES: C=CC1C[C@@]12N=C([C@@H]1C[C@@H](Oc3cc(OCC)nc4c(C)c(OC)ccc34)CN1C(=O)OC(C)(C)C)OC2=O.C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(C)c(OC)ccc23)CN1)C(=O)NS(=O)(=O)N(C)OC.C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)N(C)OC.CC(C)(C)[C@H](O)C(=O)O.Cl
• InChI: InChI=1S/C32H45N5O10S.C29H35N3O7.C26H35N5O8S.C6H12O3.ClH/c1-10-19-16-32(19,30(41)35-48(42,43)36(7)45-9)34-28(39)22-14-20(17-37(22)29(40)27(38)31(4,5)6)47-24-15-25(46-11-2)33-26-18(3)23(44-8)13-12-21(24)26;1-8-17-14-29(17)26(33)38-25(31-29)20-12-18(15-32(20)27(34)39-28(4,5)6)37-22-13-23(36-9-2)30-24-16(3)21(35-7)11-10-19(22)24;1-7-16-13-26(16,25(33)30-40(34,35)31(4)37-6)29-24(32)19-11-17(14-27-19)39-21-12-22(38-8-2)28-23-15(3)20(36-5)10-9-18(21)23;1-6(2,3)4(7)5(8)9;/h10,12-13,15,19-20,22,27,38H,1,11,14,16-17H2,2-9H3,(H,34,39)(H,35,41);8,10-11,13,17-18,20H,1,9,12,14-15H2,2-7H3;7,9-10,12,16-17,19,27H,1,8,11,13-14H2,2-6H3,(H,29,32)(H,30,33);4,7H,1-3H3,(H,8,9);1H/t19?,20-,22+,27-,32-;17?,18-,20+,29-;16?,17-,19+,26-;4-;/m1111./s1
• InChIKey: JOSFRFDOLKWCBW-VRKTWVBVSA-N
• XLogP: 8.10
• TPSA: 509.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1975.70
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride?

The IUPAC name of tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride (CID 162232691) is tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride.

What is the SMILES notation for tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride?

The canonical SMILES for tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride is C=CC1C[C@@]12N=C([C@@H]1C[C@@H](Oc3cc(OCC)nc4c(C)c(OC)ccc34)CN1C(=O)OC(C)(C)C)OC2=O.C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(C)c(OC)ccc23)CN1)C(=O)NS(=O)(=O)N(C)OC.C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)N(C)OC.CC(C)(C)[C@H](O)C(=O)O.Cl.

What is the InChIKey of tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride?

The InChIKey is JOSFRFDOLKWCBW-VRKTWVBVSA-N. The full InChI is InChI=1S/C32H45N5O10S.C29H35N3O7.C26H35N5O8S.C6H12O3.ClH/c1-10-19-16-32(19,30(41)35-48(42,43)36(7)45-9)34-28(39)22-14-20(17-37(22)29(40)27(38)31(4,5)6)47-24-15-25(46-11-2)33-26-18(3)23(44-8)13-12-21(24)26;1-8-17-14-29(17)26(33)38-25(31-29)20-12-18(15-32(20)27(34)39-28(4,5)6)37-22-13-23(36-9-2)30-24-16(3)21(35-7)11-10-19(22)24;1-7-16-13-26(16,25(33)30-40(34,35)31(4)37-6)29-24(32)19-11-17(14-27-19)39-21-12-22(38-8-2)28-23-15(3)20(36-5)10-9-18(21)23;1-6(2,3)4(7)5(8)9;/h10,12-13,15,19-20,22,27,38H,1,11,14,16-17H2,2-9H3,(H,34,39)(H,35,41);8,10-11,13,17-18,20H,1,9,12,14-15H2,2-7H3;7,9-10,12,16-17,19,27H,1,8,11,13-14H2,2-6H3,(H,29,32)(H,30,33);4,7H,1-3H3,(H,8,9);1H/t19?,20-,22+,27-,32-;17?,18-,20+,29-;16?,17-,19+,26-;4-;/m1111./s1.

What are the key properties of tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride?

tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride has a molecular weight of 1975.70 g/mol, XLogP of 8.10, 33 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(3R)-2-ethenyl-7-oxo-6-oxa-4-azaspiro[2.4]hept-4-en-5-yl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carboxylate;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(1R)-2-ethenyl-1-[[methoxy(methyl)sulfamoyl]carbamoyl]cyclopropyl]-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide;(2S)-2-hydroxy-3,3-dimethylbutanoic acid;hydrochloride is sourced from PubChem (CID 162232691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).