[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C91H123N13O21S2 — CID 161332792

About [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 161332792) has the molecular formula C91H123N13O21S2 and a molecular weight of 1799.19 g/mol. Its IUPAC name is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 161332792
• Molecular Formula: C91H123N13O21S2
• Molecular Weight: 1799.19 g/mol
• Exact Mass: 1797.84
• IUPAC Name: [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OCCOC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OCCOC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.O=C(OC1C[C@@H]2C[C@@H]2C1)ON1C(=O)CCC1=O
• InChI: InChI=1S/C42H54N6O9S.C36H48N6O7S.C11H13NO5.2CH4/c1-8-25-19-42(25,38(51)52)47-36(49)33-17-28(20-48(33)37(50)35(41(4,5)6)46-40(53)57-27-14-23-13-24(23)15-27)56-34-18-31(32-21-58-39(45-32)43-22(2)3)44-30-16-26(9-10-29(30)34)55-12-11-54-7;1-9-21-17-36(21,33(45)47-8)41-31(43)28-15-23(18-42(28)32(44)30(37)35(4,5)6)49-29-16-26(27-19-50-34(40-27)38-20(2)3)39-25-14-22(10-11-24(25)29)48-13-12-46-7;13-9-1-2-10(14)12(9)17-11(15)16-8-4-6-3-7(6)5-8;;/h8-10,16,18,21-25,27-28,33,35H,1,11-15,17,19-20H2,2-7H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52);9-11,14,16,19-21,23,28,30H,1,12-13,15,17-18,37H2,2-8H3,(H,38,40)(H,41,43);6-8H,1-5H2;2*1H4/t23-,24+,25-,27?,28-,33+,35-,42-;21-,23-,28+,30-,36-;6-,7+,8?;;/m11.../s1
• InChIKey: VLQITXOEPCSEGL-ROXJHQLXSA-N
• XLogP: 12.07
• TPSA: 430.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1799.19
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 161332792) is [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OCCOC)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OCCOC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.O=C(OC1C[C@@H]2C[C@@H]2C1)ON1C(=O)CCC1=O.

What is the InChIKey of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is VLQITXOEPCSEGL-ROXJHQLXSA-N. The full InChI is InChI=1S/C42H54N6O9S.C36H48N6O7S.C11H13NO5.2CH4/c1-8-25-19-42(25,38(51)52)47-36(49)33-17-28(20-48(33)37(50)35(41(4,5)6)46-40(53)57-27-14-23-13-24(23)15-27)56-34-18-31(32-21-58-39(45-32)43-22(2)3)44-30-16-26(9-10-29(30)34)55-12-11-54-7;1-9-21-17-36(21,33(45)47-8)41-31(43)28-15-23(18-42(28)32(44)30(37)35(4,5)6)49-29-16-26(27-19-50-34(40-27)38-20(2)3)39-25-14-22(10-11-24(25)29)48-13-12-46-7;13-9-1-2-10(14)12(9)17-11(15)16-8-4-6-3-7(6)5-8;;/h8-10,16,18,21-25,27-28,33,35H,1,11-15,17,19-20H2,2-7H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52);9-11,14,16,19-21,23,28,30H,1,12-13,15,17-18,37H2,2-8H3,(H,38,40)(H,41,43);6-8H,1-5H2;2*1H4/t23-,24+,25-,27?,28-,33+,35-,42-;21-,23-,28+,30-,36-;6-,7+,8?;;/m11.../s1.

What are the key properties of [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

[(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 1799.19 g/mol, XLogP of 12.07, 32 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-bicyclo[3.1.0]hexanyl] (2,5-dioxopyrrolidin-1-yl) carbonate;methane;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[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-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 161332792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).