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

C120H147ClN14O37 — CID 161061094

About 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

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 (PubChem CID 161061094) has the molecular formula C120H147ClN14O37 and a molecular weight of 2413.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161061094
• Molecular Formula: C120H147ClN14O37
• Molecular Weight: 2413.01 g/mol
• Exact Mass: 2410.97
• IUPAC Name: 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
• SMILES: C.C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)C=[N+]=[N-])nc3cc(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](Oc2cc(C(=O)O)nc3cc(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](Oc2cc(C(=O)O)nc3cc(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](Oc2cc(C(=O)OC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.CC(C)COC(=O)Cl
• InChI: InChI=1S/C29H33N5O8.C29H35N3O9.2C28H33N3O9.C5H9ClO2.CH4/c1-7-16-13-29(16,26(37)40-6)33-25(36)22-11-18(15-34(22)27(38)42-28(2,3)4)41-24-12-21(23(35)14-31-30)32-20-10-17(39-5)8-9-19(20)24;1-8-16-14-29(16,26(35)39-7)31-24(33)22-12-18(15-32(22)27(36)41-28(2,3)4)40-23-13-21(25(34)38-6)30-20-11-17(37-5)9-10-19(20)23;2*1-7-15-13-28(15,25(35)38-6)30-23(32)21-11-17(14-31(21)26(36)40-27(2,3)4)39-22-12-20(24(33)34)29-19-10-16(37-5)8-9-18(19)22;1-4(2)3-8-5(6)7;/h7-10,12,14,16,18,22H,1,11,13,15H2,2-6H3,(H,33,36);8-11,13,16,18,22H,1,12,14-15H2,2-7H3,(H,31,33);2*7-10,12,15,17,21H,1,11,13-14H2,2-6H3,(H,30,32)(H,33,34);4H,3H2,1-2H3;1H4/t2*16-,18+,22-,29+;2*15-,17+,21-,28+;;/m0000../s1
• InChIKey: UDKCRDAMVKFQPO-DLHNOXPMSA-N
• XLogP: 14.26
• TPSA: 645.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2413.01
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)C=[N+]=[N-])nc3cc(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](Oc2cc(C(=O)O)nc3cc(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](Oc2cc(C(=O)O)nc3cc(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](Oc2cc(C(=O)OC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.CC(C)COC(=O)Cl.

What is the InChIKey of 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?

The InChIKey is UDKCRDAMVKFQPO-DLHNOXPMSA-N. The full InChI is InChI=1S/C29H33N5O8.C29H35N3O9.2C28H33N3O9.C5H9ClO2.CH4/c1-7-16-13-29(16,26(37)40-6)33-25(36)22-11-18(15-34(22)27(38)42-28(2,3)4)41-24-12-21(23(35)14-31-30)32-20-10-17(39-5)8-9-19(20)24;1-8-16-14-29(16,26(35)39-7)31-24(33)22-12-18(15-32(22)27(36)41-28(2,3)4)40-23-13-21(25(34)38-6)30-20-11-17(37-5)9-10-19(20)23;2*1-7-15-13-28(15,25(35)38-6)30-23(32)21-11-17(14-31(21)26(36)40-27(2,3)4)39-22-12-20(24(33)34)29-19-10-16(37-5)8-9-18(19)22;1-4(2)3-8-5(6)7;/h7-10,12,14,16,18,22H,1,11,13,15H2,2-6H3,(H,33,36);8-11,13,16,18,22H,1,12,14-15H2,2-7H3,(H,31,33);2*7-10,12,15,17,21H,1,11,13-14H2,2-6H3,(H,30,32)(H,33,34);4H,3H2,1-2H3;1H4/t2*16-,18+,22-,29+;2*15-,17+,21-,28+;;/m0000../s1.

What are the key properties of 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?

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 has a molecular weight of 2413.01 g/mol, XLogP of 14.26, 35 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161061094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).