About [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 160679875) has the molecular formula C131H176N22O26
and a molecular weight of 2474.98 g/mol. Its IUPAC name is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.
Frequently Asked Questions
What is the IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 160679875) is [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(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.CC(=O)[C@@]12C[C@H]1CCCCCCC[C@H](NC(=O)OC1C[C@@H]3C[C@@H]3C1)C(=O)N1C[C@H](Oc3cc(-n4ccc(NC(C)C)n4)nc4cc(OCCN5CCOCC5)ccc34)C[C@H]1C(=O)N2.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(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.
What is the InChIKey of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is RNZQIXVTOAZKGG-QXIFKFDMSA-N. The full InChI is InChI=1S/C47H64N8O8.C42H57N7O9.C42H55N7O9/c1-29(2)48-42-13-14-55(52-42)43-26-41(37-12-11-34(24-39(37)49-43)61-20-17-53-15-18-60-19-16-53)62-36-25-40-44(57)51-47(30(3)56)27-33(47)9-7-5-4-6-8-10-38(45(58)54(40)28-36)50-46(59)63-35-22-31-21-32(31)23-35;2*1-8-26-21-42(26,39(52)53)46-37(50)32-19-29(22-48(32)38(51)36(41(4,5)6)45-40(54)58-28-16-24-15-25(24)17-28)57-33-20-35(49-12-11-34(47-49)43-23(2)3)44-31-18-27(9-10-30(31)33)56-14-13-55-7/h11-14,24,26,29,31-33,35-36,38,40H,4-10,15-23,25,27-28H2,1-3H3,(H,48,52)(H,50,59)(H,51,57);9-12,18,20,23-26,28-29,32,36H,8,13-17,19,21-22H2,1-7H3,(H,43,47)(H,45,54)(H,46,50)(H,52,53);8-12,18,20,23-26,28-29,32,36H,1,13-17,19,21-22H2,2-7H3,(H,43,47)(H,45,54)(H,46,50)(H,52,53)/t31-,32+,33-,35?,36-,38+,40+,47+;2*24-,25+,26-,28?,29-,32+,36-,42-/m111/s1.
What are the key properties of [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
[(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 2474.98 g/mol, XLogP of 15.02, 44 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-bicyclo[3.1.0]hexanyl] N-[(1S,4R,6R,14S,18R)-4-acetyl-18-[7-(2-morpholin-4-ylethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 160679875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).