tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate

C68H85BrN6O21S — CID 158468967

IUPACtert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate
SMILESC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OC.COC(=O)c1cc(=O)c2cc(C)c(OC)c(C)c2[nH]1
InChIInChI=1S/C30H37N3O9.C23H29BrN2O8S.C14H15NO4.CH4/c1-9-17-14-30(17,27(36)40-8)32-25(34)21-12-18(15-33(21)28(37)42-29(3,4)5)41-23-13-20(26(35)39-7)31-24-16(2)22(38-6)11-10-19(23)24;1-6-14-12-23(14,20(28)32-5)25-19(27)18-11-16(13-26(18)21(29)33-22(2,3)4)34-35(30,31)17-9-7-15(24)8-10-17;1-7-5-9-11(16)6-10(14(17)19-4)15-12(9)8(2)13(7)18-3;/h9-11,13,17-18,21H,1,12,14-15H2,2-8H3,(H,32,34);6-10,14,16,18H,1,11-13H2,2-5H3,(H,25,27);5-6H,1-4H3,(H,15,16);1H4/t17-,18-,21+,30-;14-,16+,18+,23-;;/m11../s1
InChIKeyHGCMOAJYMBQGMB-BQHBAZONSA-N
MW1434.42 g/mol
LogP8.67
Rot. Bonds17

About tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate

tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 158468967) has the molecular formula C68H85BrN6O21S and a molecular weight of 1434.42 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate
PubChem CID158468967
Molecular FormulaC68H85BrN6O21S
Molecular Weight1434.42 g/mol
Exact Mass1432.47
IUPAC Nametert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate
SMILESC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OC.COC(=O)c1cc(=O)c2cc(C)c(OC)c(C)c2[nH]1
InChIInChI=1S/C30H37N3O9.C23H29BrN2O8S.C14H15NO4.CH4/c1-9-17-14-30(17,27(36)40-8)32-25(34)21-12-18(15-33(21)28(37)42-29(3,4)5)41-23-13-20(26(35)39-7)31-24-16(2)22(38-6)11-10-19(23)24;1-6-14-12-23(14,20(28)32-5)25-19(27)18-11-16(13-26(18)21(29)33-22(2,3)4)34-35(30,31)17-9-7-15(24)8-10-17;1-7-5-9-11(16)6-10(14(17)19-4)15-12(9)8(2)13(7)18-3;/h9-11,13,17-18,21H,1,12,14-15H2,2-8H3,(H,32,34);6-10,14,16,18H,1,11-13H2,2-5H3,(H,25,27);5-6H,1-4H3,(H,15,16);1H4/t17-,18-,21+,30-;14-,16+,18+,23-;;/m11../s1
InChIKeyHGCMOAJYMBQGMB-BQHBAZONSA-N
XLogP8.67
TPSA339.29 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.42
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate with MolForge

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Related Compounds

CID 157184657
CID 157184657
CID 161199234
CID 161199234
tert-butyl 2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 67992203
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 67121971
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopropyl sulfamate;7-methoxy-8-methyl-1H-quinolin-4-one;trans-methyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 159020021
cyclopentane;trans-methyl (1R,2S)-1-[[(2S,4R)-4-(2-acetyl-7-methoxy-8-methylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 123311992
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)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 91191884
CID 158812998
CID 158812998
lithium;8-chloro-7-methoxy-2-[5-methyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;trans-(1R,2S)-1-[[(4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[5-methyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-methyl (1R,2S)-1-[[(4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-methyl (1R,2S)-1-[[(4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-methoxy-2-[5-methyl-2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide
CID 158491085
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate (CID 158468967) is tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate is C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OC.COC(=O)c1cc(=O)c2cc(C)c(OC)c(C)c2[nH]1.
What is the InChIKey of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is HGCMOAJYMBQGMB-BQHBAZONSA-N. The full InChI is InChI=1S/C30H37N3O9.C23H29BrN2O8S.C14H15NO4.CH4/c1-9-17-14-30(17,27(36)40-8)32-25(34)21-12-18(15-33(21)28(37)42-29(3,4)5)41-23-13-20(26(35)39-7)31-24-16(2)22(38-6)11-10-19(23)24;1-6-14-12-23(14,20(28)32-5)25-19(27)18-11-16(13-26(18)21(29)33-22(2,3)4)34-35(30,31)17-9-7-15(24)8-10-17;1-7-5-9-11(16)6-10(14(17)19-4)15-12(9)8(2)13(7)18-3;/h9-11,13,17-18,21H,1,12,14-15H2,2-8H3,(H,32,34);6-10,14,16,18H,1,11-13H2,2-5H3,(H,25,27);5-6H,1-4H3,(H,15,16);1H4/t17-,18-,21+,30-;14-,16+,18+,23-;;/m11../s1.
What are the key properties of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate?
tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 1434.42 g/mol, XLogP of 8.67, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methane;methyl 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxy-8-methylquinoline-2-carboxylate;methyl 7-methoxy-6,8-dimethyl-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 158468967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).