tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C177H208N18O36S2 — CID 162211830

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1=CC[C@](NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc5c(c4)CCCC5)nc4cc(OC)ccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)(C(=O)NS(=O)(=O)c2ccccc2)C1.C=CC1=CC[C@](NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc5c(c4)CCCC5)nc4cc(OC)ccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)(C(=O)O)C1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc4c(c3)CCCC4)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc4c(c3)OCO4)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C49H57N5O9S.C47H55N5O9S.C43H52N4O8.C38H44N4O10/c1-8-31-22-23-49(28-31,46(57)53-64(59,60)37-16-10-9-11-17-37)52-44(55)41-26-36(29-54(41)45(56)43(30(2)3)51-47(58)63-48(4,5)6)62-42-27-39(50-40-25-35(61-7)20-21-38(40)42)34-19-18-32-14-12-13-15-33(32)24-34;1-8-32-26-47(32,44(55)51-62(57,58)35-16-10-9-11-17-35)50-42(53)39-24-34(27-52(39)43(54)41(28(2)3)49-45(56)61-46(4,5)6)60-40-25-37(48-38-23-33(59-7)20-21-36(38)40)31-19-18-29-14-12-13-15-30(29)22-31;1-8-26-17-18-43(23-26,40(50)51)46-38(48)35-21-31(24-47(35)39(49)37(25(2)3)45-41(52)55-42(4,5)6)54-36-22-33(44-34-20-30(53-7)15-16-32(34)36)29-14-13-27-11-9-10-12-28(27)19-29;1-8-22-17-38(22,35(45)46)41-33(43)28-15-24(18-42(28)34(44)32(20(2)3)40-36(47)52-37(4,5)6)51-30-16-26(21-9-12-29-31(13-21)50-19-49-29)39-27-14-23(48-7)10-11-25(27)30/h8-11,16-22,24-25,27,30,36,41,43H,1,12-15,23,26,28-29H2,2-7H3,(H,51,58)(H,52,55)(H,53,57);8-11,16-23,25,28,32,34,39,41H,1,12-15,24,26-27H2,2-7H3,(H,49,56)(H,50,53)(H,51,55);8,13-17,19-20,22,25,31,35,37H,1,9-12,18,21,23-24H2,2-7H3,(H,45,52)(H,46,48)(H,50,51);8-14,16,20,22,24,28,32H,1,15,17-19H2,2-7H3,(H,40,47)(H,41,43)(H,45,46)/t36-,41+,43+,49-;32-,34-,39+,41+,47-;31-,35+,37+,43-;22-,24-,28+,32+,38-/m1111/s1
InChIKeyZSYFOFKZUQIROP-FLZYHTMSSA-N
MW3227.83 g/mol
LogP24.42
Rot. Bonds48

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 162211830) has the molecular formula C177H208N18O36S2 and a molecular weight of 3227.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID162211830
Molecular FormulaC177H208N18O36S2
Molecular Weight3227.83 g/mol
Exact Mass3225.44
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1=CC[C@](NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc5c(c4)CCCC5)nc4cc(OC)ccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)(C(=O)NS(=O)(=O)c2ccccc2)C1.C=CC1=CC[C@](NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc5c(c4)CCCC5)nc4cc(OC)ccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)(C(=O)O)C1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc4c(c3)CCCC4)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc4c(c3)OCO4)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C49H57N5O9S.C47H55N5O9S.C43H52N4O8.C38H44N4O10/c1-8-31-22-23-49(28-31,46(57)53-64(59,60)37-16-10-9-11-17-37)52-44(55)41-26-36(29-54(41)45(56)43(30(2)3)51-47(58)63-48(4,5)6)62-42-27-39(50-40-25-35(61-7)20-21-38(40)42)34-19-18-32-14-12-13-15-33(32)24-34;1-8-32-26-47(32,44(55)51-62(57,58)35-16-10-9-11-17-35)50-42(53)39-24-34(27-52(39)43(54)41(28(2)3)49-45(56)61-46(4,5)6)60-40-25-37(48-38-23-33(59-7)20-21-36(38)40)31-19-18-29-14-12-13-15-30(29)22-31;1-8-26-17-18-43(23-26,40(50)51)46-38(48)35-21-31(24-47(35)39(49)37(25(2)3)45-41(52)55-42(4,5)6)54-36-22-33(44-34-20-30(53-7)15-16-32(34)36)29-14-13-27-11-9-10-12-28(27)19-29;1-8-22-17-38(22,35(45)46)41-33(43)28-15-24(18-42(28)34(44)32(20(2)3)40-36(47)52-37(4,5)6)51-30-16-26(21-9-12-29-31(13-21)50-19-49-29)39-27-14-23(48-7)10-11-25(27)30/h8-11,16-22,24-25,27,30,36,41,43H,1,12-15,23,26,28-29H2,2-7H3,(H,51,58)(H,52,55)(H,53,57);8-11,16-23,25,28,32,34,39,41H,1,12-15,24,26-27H2,2-7H3,(H,49,56)(H,50,53)(H,51,55);8,13-17,19-20,22,25,31,35,37H,1,9-12,18,21,23-24H2,2-7H3,(H,45,52)(H,46,48)(H,50,51);8-14,16,20,22,24,28,32H,1,15,17-19H2,2-7H3,(H,40,47)(H,41,43)(H,45,46)/t36-,41+,43+,49-;32-,34-,39+,41+,47-;31-,35+,37+,43-;22-,24-,28+,32+,38-/m1111/s1
InChIKeyZSYFOFKZUQIROP-FLZYHTMSSA-N
XLogP24.42
TPSA695.90 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds48
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003227.83
LogP ≤ 524.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59783251
(1R)-2-ethenyl-1-[[(2S,4S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 58766477
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 24997487
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 24999964
tert-butyl N-[1-[2-[[1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20769319
tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20769349
(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[3-methyl-2-(prop-2-enoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 130178985
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(benzenesulfonylcarbamoyl)cyclobutyl]carbamoyl]-4-[[2-(2,3-dihydro-1H-inden-5-yl)-7-methoxyquinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 25000284
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-[methyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate
CID 147244555
tert-butyl N-[1-[(2S,4R)-2-[[(1R)-1-[(4-tert-butylphenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90970625
tert-butyl N-[(2R)-1-[(2R,4S)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-4-[methyl(prop-2-enoyl)amino]-1-oxobutan-2-yl]carbamate
CID 143826653
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21158175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 162211830) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1=CC[C@](NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc5c(c4)CCCC5)nc4cc(OC)ccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)(C(=O)NS(=O)(=O)c2ccccc2)C1.C=CC1=CC[C@](NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc5c(c4)CCCC5)nc4cc(OC)ccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)(C(=O)O)C1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc4c(c3)CCCC4)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)c1ccccc1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc4c(c3)OCO4)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is ZSYFOFKZUQIROP-FLZYHTMSSA-N. The full InChI is InChI=1S/C49H57N5O9S.C47H55N5O9S.C43H52N4O8.C38H44N4O10/c1-8-31-22-23-49(28-31,46(57)53-64(59,60)37-16-10-9-11-17-37)52-44(55)41-26-36(29-54(41)45(56)43(30(2)3)51-47(58)63-48(4,5)6)62-42-27-39(50-40-25-35(61-7)20-21-38(40)42)34-19-18-32-14-12-13-15-33(32)24-34;1-8-32-26-47(32,44(55)51-62(57,58)35-16-10-9-11-17-35)50-42(53)39-24-34(27-52(39)43(54)41(28(2)3)49-45(56)61-46(4,5)6)60-40-25-37(48-38-23-33(59-7)20-21-36(38)40)31-19-18-29-14-12-13-15-30(29)22-31;1-8-26-17-18-43(23-26,40(50)51)46-38(48)35-21-31(24-47(35)39(49)37(25(2)3)45-41(52)55-42(4,5)6)54-36-22-33(44-34-20-30(53-7)15-16-32(34)36)29-14-13-27-11-9-10-12-28(27)19-29;1-8-22-17-38(22,35(45)46)41-33(43)28-15-24(18-42(28)34(44)32(20(2)3)40-36(47)52-37(4,5)6)51-30-16-26(21-9-12-29-31(13-21)50-19-49-29)39-27-14-23(48-7)10-11-25(27)30/h8-11,16-22,24-25,27,30,36,41,43H,1,12-15,23,26,28-29H2,2-7H3,(H,51,58)(H,52,55)(H,53,57);8-11,16-23,25,28,32,34,39,41H,1,12-15,24,26-27H2,2-7H3,(H,49,56)(H,50,53)(H,51,55);8,13-17,19-20,22,25,31,35,37H,1,9-12,18,21,23-24H2,2-7H3,(H,45,52)(H,46,48)(H,50,51);8-14,16,20,22,24,28,32H,1,15,17-19H2,2-7H3,(H,40,47)(H,41,43)(H,45,46)/t36-,41+,43+,49-;32-,34-,39+,41+,47-;31-,35+,37+,43-;22-,24-,28+,32+,38-/m1111/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 3227.83 g/mol, XLogP of 24.42, 48 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-3-ethenylcyclopent-3-en-1-yl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(1R)-3-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopent-3-ene-1-carboxylic acid;trans-(1R,2S)-1-[[(2S,4R)-4-[2-(1,3-benzodioxol-5-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 162211830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).