cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid

C160H216F3N25O38P4S2 — CID 158816434

IUPACcyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(=O)(OC)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(=O)(OC)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(=O)(O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(C)(C)=O
InChIInChI=1S/C41H56N7O8PS.C41H52N5O10P.C40H54N7O10PS.C38H54F3N6O10P/c1-10-24-20-41(24,37(51)47-57(8,9)53)46-35(49)32-18-27(21-48(32)36(50)34(40(4,5)6)45-39(52)56-25-13-11-12-14-25)55-33-19-30(31-22-58-38(44-31)42-23(2)3)43-29-17-26(54-7)15-16-28(29)33;1-8-26-23-41(26,38(49)45-57(51,53-6)54-7)44-36(47)33-21-29(24-46(33)37(48)35(40(2,3)4)43-39(50)56-27-16-12-13-17-27)55-34-22-31(25-14-10-9-11-15-25)42-32-20-28(52-5)18-19-30(32)34;1-9-23-19-40(23,36(50)46-58(52,53)55-8)45-34(48)31-17-26(20-47(31)35(49)33(39(4,5)6)44-38(51)57-24-12-10-11-13-24)56-32-18-29(30-21-59-37(43-30)41-22(2)3)42-28-16-25(54-7)14-15-27(28)32;1-7-23-21-37(23,33(50)45-58(53,54-5)55-6)44-31(48)29-20-26(22-47(29)32(49)30(36(2,3)4)43-35(52)56-25-13-9-10-14-25)57-34(51)42-27-19-24(38(39,40)41)15-16-28(27)46-17-11-8-12-18-46/h10,15-17,19,22-25,27,32,34H,1,11-14,18,20-21H2,2-9H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51,53);8-11,14-15,18-20,22,26-27,29,33,35H,1,12-13,16-17,21,23-24H2,2-7H3,(H,43,50)(H,44,47)(H,45,49,51);9,14-16,18,21-24,26,31,33H,1,10-13,17,19-20H2,2-8H3,(H,41,43)(H,44,51)(H,45,48)(H2,46,50,52,53);7,15-16,19,23,25-26,29-30H,1,8-14,17-18,20-22H2,2-6H3,(H,42,51)(H,43,52)(H,44,48)(H,45,50,53)/t24-,27-,32+,34-,41-;26-,29-,33+,35-,41-;23-,26-,31+,33-,40-;23-,26-,29+,30-,37-/m1111/s1
InChIKeyIVIFFILKCVVVGV-BKKHWLIJSA-N
MW3342.65 g/mol
LogP23.67
Rot. Bonds56

About cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid (PubChem CID 158816434) has the molecular formula C160H216F3N25O38P4S2 and a molecular weight of 3342.65 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid.

Molecular Properties

Compound Namecyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid
PubChem CID158816434
Molecular FormulaC160H216F3N25O38P4S2
Molecular Weight3342.65 g/mol
Exact Mass3340.41
IUPAC Namecyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(=O)(OC)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(=O)(OC)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(=O)(O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(C)(C)=O
InChIInChI=1S/C41H56N7O8PS.C41H52N5O10P.C40H54N7O10PS.C38H54F3N6O10P/c1-10-24-20-41(24,37(51)47-57(8,9)53)46-35(49)32-18-27(21-48(32)36(50)34(40(4,5)6)45-39(52)56-25-13-11-12-14-25)55-33-19-30(31-22-58-38(44-31)42-23(2)3)43-29-17-26(54-7)15-16-28(29)33;1-8-26-23-41(26,38(49)45-57(51,53-6)54-7)44-36(47)33-21-29(24-46(33)37(48)35(40(2,3)4)43-39(50)56-27-16-12-13-17-27)55-34-22-31(25-14-10-9-11-15-25)42-32-20-28(52-5)18-19-30(32)34;1-9-23-19-40(23,36(50)46-58(52,53)55-8)45-34(48)31-17-26(20-47(31)35(49)33(39(4,5)6)44-38(51)57-24-12-10-11-13-24)56-32-18-29(30-21-59-37(43-30)41-22(2)3)42-28-16-25(54-7)14-15-27(28)32;1-7-23-21-37(23,33(50)45-58(53,54-5)55-6)44-31(48)29-20-26(22-47(29)32(49)30(36(2,3)4)43-35(52)56-25-13-9-10-14-25)57-34(51)42-27-19-24(38(39,40)41)15-16-28(27)46-17-11-8-12-18-46/h10,15-17,19,22-25,27,32,34H,1,11-14,18,20-21H2,2-9H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51,53);8-11,14-15,18-20,22,26-27,29,33,35H,1,12-13,16-17,21,23-24H2,2-7H3,(H,43,50)(H,44,47)(H,45,49,51);9,14-16,18,21-24,26,31,33H,1,10-13,17,19-20H2,2-8H3,(H,41,43)(H,44,51)(H,45,48)(H2,46,50,52,53);7,15-16,19,23,25-26,29-30H,1,8-14,17-18,20-22H2,2-6H3,(H,42,51)(H,43,52)(H,44,48)(H,45,50,53)/t24-,27-,32+,34-,41-;26-,29-,33+,35-,41-;23-,26-,31+,33-,40-;23-,26-,29+,30-,37-/m1111/s1
InChIKeyIVIFFILKCVVVGV-BKKHWLIJSA-N
XLogP23.67
TPSA787.48 Ų
H-Bond Donors16
H-Bond Acceptors47
Rotatable Bonds56
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003342.65
LogP ≤ 523.67
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1047

Analyze cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid with MolForge

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Related Compounds

[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-phenylphosphinic acid
CID 88955097
[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 89107906
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
CID 11721939
[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 58655226
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-[(cyclopropylsulfonylamino)-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(diethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-N-cyclopropylsulfonylphosphonamidic acid;[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 160762591
(4-chlorophenyl) sulfamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(4-chlorophenoxy)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 158488730
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-propan-2-ylphosphinic acid
CID 11707677
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(methoxycarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89107931
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid
CID 57394773
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(2,2,2-trifluoroethylamino)methyl]phosphinic acid
CID 59682456
butyl-[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid
CID 88955041
[[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl benzoate
CID 11686657

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid?
The IUPAC name of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid (CID 158816434) is cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid.
What is the SMILES notation for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid?
The canonical SMILES for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(=O)(OC)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(=O)(OC)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(=O)(O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NP(C)(C)=O.
What is the InChIKey of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid?
The InChIKey is IVIFFILKCVVVGV-BKKHWLIJSA-N. The full InChI is InChI=1S/C41H56N7O8PS.C41H52N5O10P.C40H54N7O10PS.C38H54F3N6O10P/c1-10-24-20-41(24,37(51)47-57(8,9)53)46-35(49)32-18-27(21-48(32)36(50)34(40(4,5)6)45-39(52)56-25-13-11-12-14-25)55-33-19-30(31-22-58-38(44-31)42-23(2)3)43-29-17-26(54-7)15-16-28(29)33;1-8-26-23-41(26,38(49)45-57(51,53-6)54-7)44-36(47)33-21-29(24-46(33)37(48)35(40(2,3)4)43-39(50)56-27-16-12-13-17-27)55-34-22-31(25-14-10-9-11-15-25)42-32-20-28(52-5)18-19-30(32)34;1-9-23-19-40(23,36(50)46-58(52,53)55-8)45-34(48)31-17-26(20-47(31)35(49)33(39(4,5)6)44-38(51)57-24-12-10-11-13-24)56-32-18-29(30-21-59-37(43-30)41-22(2)3)42-28-16-25(54-7)14-15-27(28)32;1-7-23-21-37(23,33(50)45-58(53,54-5)55-6)44-31(48)29-20-26(22-47(29)32(49)30(36(2,3)4)43-35(52)56-25-13-9-10-14-25)57-34(51)42-27-19-24(38(39,40)41)15-16-28(27)46-17-11-8-12-18-46/h10,15-17,19,22-25,27,32,34H,1,11-14,18,20-21H2,2-9H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51,53);8-11,14-15,18-20,22,26-27,29,33,35H,1,12-13,16-17,21,23-24H2,2-7H3,(H,43,50)(H,44,47)(H,45,49,51);9,14-16,18,21-24,26,31,33H,1,10-13,17,19-20H2,2-8H3,(H,41,43)(H,44,51)(H,45,48)(H2,46,50,52,53);7,15-16,19,23,25-26,29-30H,1,8-14,17-18,20-22H2,2-6H3,(H,42,51)(H,43,52)(H,44,48)(H,45,50,53)/t24-,27-,32+,34-,41-;26-,29-,33+,35-,41-;23-,26-,31+,33-,40-;23-,26-,29+,30-,37-/m1111/s1.
What are the key properties of cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid?
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid has a molecular weight of 3342.65 g/mol, XLogP of 23.67, 56 rotatable bonds, 16 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethoxyphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(dimethylphosphorylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;N-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-methoxyphosphonamidic acid is sourced from PubChem (CID 158816434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).