(1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

C175H235Cl3N24O36S — CID 157169487

IUPAC(1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC(C)Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCC[C@H](NC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)c3ccc(OCCN4CCOCC4)cc3n2)cs1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(NC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CCCCC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H61N7O9S.C45H62ClN5O9.C42H56ClN7O9.C42H56ClN5O9/c1-27(2)47-44-49-38(26-63-44)37-23-40(34-11-10-31(21-36(34)48-37)60-17-14-52-12-15-59-16-13-52)61-33-22-39-41(54)51-46(43(56)57)24-30(46)8-6-4-3-5-7-9-35(42(55)53(39)25-33)50-45(58)62-32-19-28-18-29(28)20-32;1-5-29-24-45(29,42(54)55)49-40(52)34-22-31(25-51(34)41(53)39(44(2,3)4)48-43(56)60-30-20-27-19-28(27)21-30)59-36-23-33(26-9-7-6-8-10-26)47-38-32(36)11-12-35(37(38)46)58-18-15-50-13-16-57-17-14-50;1-8-25-20-42(25,39(53)54)47-37(51)29-18-27(21-49(29)38(52)36(41(4,5)6)46-40(55)59-26-16-23-15-24(23)17-26)58-31-19-33(50-12-11-32(48-50)44-22(2)3)45-35-28(31)9-10-30(34(35)43)57-14-13-56-7;1-5-26-21-42(26,39(51)52)46-37(49)31-19-28(22-48(31)38(50)36(41(2,3)4)45-40(53)57-27-17-24-16-25(24)18-27)56-33-20-30(23-6-7-23)44-35-29(33)8-9-32(34(35)43)55-15-12-47-10-13-54-14-11-47/h10-11,21,23,26-30,32-33,35,39H,3-9,12-20,22,24-25H2,1-2H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57);11-12,23,26-31,34,39H,5-10,13-22,24-25H2,1-4H3,(H,48,56)(H,49,52)(H,54,55);9-12,19,22-27,29,36H,8,13-18,20-21H2,1-7H3,(H,44,48)(H,46,55)(H,47,51)(H,53,54);8-9,20,23-28,31,36H,5-7,10-19,21-22H2,1-4H3,(H,45,53)(H,46,49)(H,51,52)/t28-,29+,30-,32?,33-,35+,39+,46-;27-,28+,29-,30?,31-,34+,39-,45-;23-,24+,25-,26?,27-,29+,36-,42-;24-,25+,26-,27?,28-,31+,36-,42-/m1111/s1
InChIKeyANHHXRQMZMGBDZ-YCPGBAMMSA-N
MW3389.36 g/mol
LogP22.85
Rot. Bonds56

About (1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid

(1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-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 157169487) has the molecular formula C175H235Cl3N24O36S and a molecular weight of 3389.36 g/mol. Its IUPAC name is (1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID157169487
Molecular FormulaC175H235Cl3N24O36S
Molecular Weight3389.36 g/mol
Exact Mass3385.61
IUPAC Name(1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC(C)Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCC[C@H](NC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)c3ccc(OCCN4CCOCC4)cc3n2)cs1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(NC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CCCCC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C46H61N7O9S.C45H62ClN5O9.C42H56ClN7O9.C42H56ClN5O9/c1-27(2)47-44-49-38(26-63-44)37-23-40(34-11-10-31(21-36(34)48-37)60-17-14-52-12-15-59-16-13-52)61-33-22-39-41(54)51-46(43(56)57)24-30(46)8-6-4-3-5-7-9-35(42(55)53(39)25-33)50-45(58)62-32-19-28-18-29(28)20-32;1-5-29-24-45(29,42(54)55)49-40(52)34-22-31(25-51(34)41(53)39(44(2,3)4)48-43(56)60-30-20-27-19-28(27)21-30)59-36-23-33(26-9-7-6-8-10-26)47-38-32(36)11-12-35(37(38)46)58-18-15-50-13-16-57-17-14-50;1-8-25-20-42(25,39(53)54)47-37(51)29-18-27(21-49(29)38(52)36(41(4,5)6)46-40(55)59-26-16-23-15-24(23)17-26)58-31-19-33(50-12-11-32(48-50)44-22(2)3)45-35-28(31)9-10-30(34(35)43)57-14-13-56-7;1-5-26-21-42(26,39(51)52)46-37(49)31-19-28(22-48(31)38(50)36(41(2,3)4)45-40(53)57-27-17-24-16-25(24)18-27)56-33-20-30(23-6-7-23)44-35-29(33)8-9-32(34(35)43)55-15-12-47-10-13-54-14-11-47/h10-11,21,23,26-30,32-33,35,39H,3-9,12-20,22,24-25H2,1-2H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57);11-12,23,26-31,34,39H,5-10,13-22,24-25H2,1-4H3,(H,48,56)(H,49,52)(H,54,55);9-12,19,22-27,29,36H,8,13-18,20-21H2,1-7H3,(H,44,48)(H,46,55)(H,47,51)(H,53,54);8-9,20,23-28,31,36H,5-7,10-19,21-22H2,1-4H3,(H,45,53)(H,46,49)(H,51,52)/t28-,29+,30-,32?,33-,35+,39+,46-;27-,28+,29-,30?,31-,34+,39-,45-;23-,24+,25-,26?,27-,29+,36-,42-;24-,25+,26-,27?,28-,31+,36-,42-/m1111/s1
InChIKeyANHHXRQMZMGBDZ-YCPGBAMMSA-N
XLogP22.85
TPSA726.97 Ų
H-Bond Donors14
H-Bond Acceptors45
Rotatable Bonds56
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003389.36
LogP ≤ 522.85
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1045

Analyze (1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-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,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid (CID 157169487) is (1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-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,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-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,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid is CC(C)Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5CCCCCCC[C@H](NC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)c3ccc(OCCN4CCOCC4)cc3n2)cs1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(NC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C3CCCCC3)nc3c(Cl)c(OCCN4CCOCC4)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,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-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 ANHHXRQMZMGBDZ-YCPGBAMMSA-N. The full InChI is InChI=1S/C46H61N7O9S.C45H62ClN5O9.C42H56ClN7O9.C42H56ClN5O9/c1-27(2)47-44-49-38(26-63-44)37-23-40(34-11-10-31(21-36(34)48-37)60-17-14-52-12-15-59-16-13-52)61-33-22-39-41(54)51-46(43(56)57)24-30(46)8-6-4-3-5-7-9-35(42(55)53(39)25-33)50-45(58)62-32-19-28-18-29(28)20-32;1-5-29-24-45(29,42(54)55)49-40(52)34-22-31(25-51(34)41(53)39(44(2,3)4)48-43(56)60-30-20-27-19-28(27)21-30)59-36-23-33(26-9-7-6-8-10-26)47-38-32(36)11-12-35(37(38)46)58-18-15-50-13-16-57-17-14-50;1-8-25-20-42(25,39(53)54)47-37(51)29-18-27(21-49(29)38(52)36(41(4,5)6)46-40(55)59-26-16-23-15-24(23)17-26)58-31-19-33(50-12-11-32(48-50)44-22(2)3)45-35-28(31)9-10-30(34(35)43)57-14-13-56-7;1-5-26-21-42(26,39(51)52)46-37(49)31-19-28(22-48(31)38(50)36(41(2,3)4)45-40(53)57-27-17-24-16-25(24)18-27)56-33-20-30(23-6-7-23)44-35-29(33)8-9-32(34(35)43)55-15-12-47-10-13-54-14-11-47/h10-11,21,23,26-30,32-33,35,39H,3-9,12-20,22,24-25H2,1-2H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57);11-12,23,26-31,34,39H,5-10,13-22,24-25H2,1-4H3,(H,48,56)(H,49,52)(H,54,55);9-12,19,22-27,29,36H,8,13-18,20-21H2,1-7H3,(H,44,48)(H,46,55)(H,47,51)(H,53,54);8-9,20,23-28,31,36H,5-7,10-19,21-22H2,1-4H3,(H,45,53)(H,46,49)(H,51,52)/t28-,29+,30-,32?,33-,35+,39+,46-;27-,28+,29-,30?,31-,34+,39-,45-;23-,24+,25-,26?,27-,29+,36-,42-;24-,25+,26-,27?,28-,31+,36-,42-/m1111/s1.
What are the key properties of (1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid?
(1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-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 3389.36 g/mol, XLogP of 22.85, 56 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,14S,18R)-14-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-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 157169487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).