disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide

C125H162Br2N14Na2O35S — CID 159822113

IUPACdisodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide
SMILESBr.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)CBr)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)CC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)[O-])nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.CC(C)NC(N)=S.[Na+].[Na+].[OH-]
InChIInChI=1S/C31H39N3O8.C30H36BrN3O8.C30H37N3O9.C29H35N3O9.C4H10N2S.CH4.BrH.2Na.H2O/c1-8-18-16-31(18,28(37)40-10-3)33-27(36)24-14-20(17-34(24)29(38)42-30(4,5)6)41-26-15-23(25(35)9-2)32-22-13-19(39-7)11-12-21(22)26;1-7-17-14-30(17,27(37)40-8-2)33-26(36)23-12-19(16-34(23)28(38)42-29(3,4)5)41-25-13-22(24(35)15-31)32-21-11-18(39-6)9-10-20(21)25;1-8-17-15-30(17,27(36)40-9-2)32-25(34)23-13-19(16-33(23)28(37)42-29(3,4)5)41-24-14-22(26(35)39-7)31-21-12-18(38-6)10-11-20(21)24;1-7-16-14-29(16,26(36)39-8-2)31-24(33)22-12-18(15-32(22)27(37)41-28(3,4)5)40-23-13-21(25(34)35)30-20-11-17(38-6)9-10-19(20)23;1-3(2)6-4(5)7;;;;;/h8,11-13,15,18,20,24H,1,9-10,14,16-17H2,2-7H3,(H,33,36);7,9-11,13,17,19,23H,1,8,12,14-16H2,2-6H3,(H,33,36);8,10-12,14,17,19,23H,1,9,13,15-16H2,2-7H3,(H,32,34);7,9-11,13,16,18,22H,1,8,12,14-15H2,2-6H3,(H,31,33)(H,34,35);3H,1-2H3,(H3,5,6,7);1H4;1H;;;1H2/q;;;;;;;2*+1;/p-2/t18-,20-,24+,31-;2*17-,19-,23+,30-;16-,18-,22+,29-;;;;;;/m1111....../s1
InChIKeyRFSJEPKFYOSLRK-JZSHTNQFSA-L
MW2658.59 g/mol
LogP9.09
Rot. Bonds39

About disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide

disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide (PubChem CID 159822113) has the molecular formula C125H162Br2N14Na2O35S and a molecular weight of 2658.59 g/mol. Its IUPAC name is disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide.

Molecular Properties

Compound Namedisodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide
PubChem CID159822113
Molecular FormulaC125H162Br2N14Na2O35S
Molecular Weight2658.59 g/mol
Exact Mass2654.92
IUPAC Namedisodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide
SMILESBr.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)CBr)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)CC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)[O-])nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.CC(C)NC(N)=S.[Na+].[Na+].[OH-]
InChIInChI=1S/C31H39N3O8.C30H36BrN3O8.C30H37N3O9.C29H35N3O9.C4H10N2S.CH4.BrH.2Na.H2O/c1-8-18-16-31(18,28(37)40-10-3)33-27(36)24-14-20(17-34(24)29(38)42-30(4,5)6)41-26-15-23(25(35)9-2)32-22-13-19(39-7)11-12-21(22)26;1-7-17-14-30(17,27(37)40-8-2)33-26(36)23-12-19(16-34(23)28(38)42-29(3,4)5)41-25-13-22(24(35)15-31)32-21-11-18(39-6)9-10-20(21)25;1-8-17-15-30(17,27(36)40-9-2)32-25(34)23-13-19(16-33(23)28(37)42-29(3,4)5)41-24-14-22(26(35)39-7)31-21-12-18(38-6)10-11-20(21)24;1-7-16-14-29(16,26(36)39-8-2)31-24(33)22-12-18(15-32(22)27(37)41-28(3,4)5)40-23-13-21(25(34)35)30-20-11-17(38-6)9-10-19(20)23;1-3(2)6-4(5)7;;;;;/h8,11-13,15,18,20,24H,1,9-10,14,16-17H2,2-7H3,(H,33,36);7,9-11,13,17,19,23H,1,8,12,14-16H2,2-6H3,(H,33,36);8,10-12,14,17,19,23H,1,9,13,15-16H2,2-7H3,(H,32,34);7,9-11,13,16,18,22H,1,8,12,14-15H2,2-6H3,(H,31,33)(H,34,35);3H,1-2H3,(H3,5,6,7);1H4;1H;;;1H2/q;;;;;;;2*+1;/p-2/t18-,20-,24+,31-;2*17-,19-,23+,30-;16-,18-,22+,29-;;;;;;/m1111....../s1
InChIKeyRFSJEPKFYOSLRK-JZSHTNQFSA-L
XLogP9.09
TPSA633.78 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds39
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002658.59
LogP ≤ 59.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide with MolForge

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Related Compounds

sodium 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
CID 59997154
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen
CID 142833799
tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;bis(4-[(3R,5S)-5-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylic acid);methane;methyl 4-[(3R,5S)-5-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;2-methylpropyl carbonochloridate
CID 161061094
ethyl 1-[[4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 20773631
CID 161199234
CID 161199234
tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 91191884
tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 70329789
tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59809239
CID 158812998
CID 158812998
ethyl 2-ethenyl-1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 20765314
tert-butyl (2S)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58683482
tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59997122

Frequently Asked Questions

What is the IUPAC name of disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide?
The IUPAC name of disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide (CID 159822113) is disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide.
What is the SMILES notation for disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide?
The canonical SMILES for disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide is Br.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)CBr)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)CC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)[O-])nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.CC(C)NC(N)=S.[Na+].[Na+].[OH-].
What is the InChIKey of disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide?
The InChIKey is RFSJEPKFYOSLRK-JZSHTNQFSA-L. The full InChI is InChI=1S/C31H39N3O8.C30H36BrN3O8.C30H37N3O9.C29H35N3O9.C4H10N2S.CH4.BrH.2Na.H2O/c1-8-18-16-31(18,28(37)40-10-3)33-27(36)24-14-20(17-34(24)29(38)42-30(4,5)6)41-26-15-23(25(35)9-2)32-22-13-19(39-7)11-12-21(22)26;1-7-17-14-30(17,27(37)40-8-2)33-26(36)23-12-19(16-34(23)28(38)42-29(3,4)5)41-25-13-22(24(35)15-31)32-21-11-18(39-6)9-10-20(21)25;1-8-17-15-30(17,27(36)40-9-2)32-25(34)23-13-19(16-33(23)28(37)42-29(3,4)5)41-24-14-22(26(35)39-7)31-21-12-18(38-6)10-11-20(21)24;1-7-16-14-29(16,26(36)39-8-2)31-24(33)22-12-18(15-32(22)27(37)41-28(3,4)5)40-23-13-21(25(34)35)30-20-11-17(38-6)9-10-19(20)23;1-3(2)6-4(5)7;;;;;/h8,11-13,15,18,20,24H,1,9-10,14,16-17H2,2-7H3,(H,33,36);7,9-11,13,17,19,23H,1,8,12,14-16H2,2-6H3,(H,33,36);8,10-12,14,17,19,23H,1,9,13,15-16H2,2-7H3,(H,32,34);7,9-11,13,16,18,22H,1,8,12,14-15H2,2-6H3,(H,31,33)(H,34,35);3H,1-2H3,(H3,5,6,7);1H4;1H;;;1H2/q;;;;;;;2*+1;/p-2/t18-,20-,24+,31-;2*17-,19-,23+,30-;16-,18-,22+,29-;;;;;;/m1111....../s1.
What are the key properties of disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide?
disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide has a molecular weight of 2658.59 g/mol, XLogP of 9.09, 39 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;tert-butyl (2S,4R)-4-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxy-2-propanoylquinolin-4-yl)oxypyrrolidine-1-carboxylate;4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;propan-2-ylthiourea;hydroxide;hydrobromide is sourced from PubChem (CID 159822113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).