[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C198H266F2N16O44S8 — CID 161456846

IUPAC[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CC2CO[C@H]3OCCC1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CC2CO[C@@H]3OCCC1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4CCCC2[C@H]34)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@]3(OC)CO[C@@H]4CCCC2[C@@H]43)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@@]3(OC)CO[C@H]4CCCC2[C@H]43)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4CCCC2[C@@H]34)cc1
InChIInChI=1S/C34H42F2N4O7S2.C34H44N4O7S2.2C33H46N2O8S.2C32H44N2O7S/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32;1-20(2)17-38(47(41,42)24-10-11-26-30(16-24)46-33(36-26)35-23-8-9-23)18-28(39)27(14-21-6-4-3-5-7-21)37-34(40)45-29-15-22-19-44-32-31(22)25(29)12-13-43-32;2*1-22(2)19-35(44(38,39)25-15-13-24(40-3)14-16-25)20-28(36)27(17-23-9-6-5-7-10-23)34-32(37)43-30-18-33(41-4)21-42-29-12-8-11-26(30)31(29)33;2*1-21(2)18-34(42(37,38)25-14-12-24(39-3)13-15-25)19-28(35)27(16-22-8-5-4-6-9-22)33-32(36)41-30-17-23-20-40-29-11-7-10-26(30)31(23)29/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42);3-7,10-11,16,20,22-23,25,27-29,31-32,39H,8-9,12-15,17-19H2,1-2H3,(H,35,36)(H,37,40);2*5-7,9-10,13-16,22,26-31,36H,8,11-12,17-21H2,1-4H3,(H,34,37);2*4-6,8-9,12-15,21,23,26-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t20?,25?,27-,28+,29-,31+,32+;22?,25?,27-,28+,29+,31-,32-;26?,27-,28+,29+,30+,31-,33-;26?,27-,28+,29-,30-,31+,33+;23-,26?,27+,28-,29-,30-,31+;23-,26?,27-,28+,29-,30-,31+/m000010/s1
InChIKeyWBGOHXHIUOSJRA-SRQYXLHISA-N
MW3868.91 g/mol
LogP26.02
Rot. Bonds76

About [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 161456846) has the molecular formula C198H266F2N16O44S8 and a molecular weight of 3868.91 g/mol. Its IUPAC name is [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID161456846
Molecular FormulaC198H266F2N16O44S8
Molecular Weight3868.91 g/mol
Exact Mass3865.68
IUPAC Name[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CC2CO[C@H]3OCCC1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CC2CO[C@@H]3OCCC1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4CCCC2[C@H]34)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@]3(OC)CO[C@@H]4CCCC2[C@@H]43)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@@]3(OC)CO[C@H]4CCCC2[C@H]43)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4CCCC2[C@@H]34)cc1
InChIInChI=1S/C34H42F2N4O7S2.C34H44N4O7S2.2C33H46N2O8S.2C32H44N2O7S/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32;1-20(2)17-38(47(41,42)24-10-11-26-30(16-24)46-33(36-26)35-23-8-9-23)18-28(39)27(14-21-6-4-3-5-7-21)37-34(40)45-29-15-22-19-44-32-31(22)25(29)12-13-43-32;2*1-22(2)19-35(44(38,39)25-15-13-24(40-3)14-16-25)20-28(36)27(17-23-9-6-5-7-10-23)34-32(37)43-30-18-33(41-4)21-42-29-12-8-11-26(30)31(29)33;2*1-21(2)18-34(42(37,38)25-14-12-24(39-3)13-15-25)19-28(35)27(16-22-8-5-4-6-9-22)33-32(36)41-30-17-23-20-40-29-11-7-10-26(30)31(23)29/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42);3-7,10-11,16,20,22-23,25,27-29,31-32,39H,8-9,12-15,17-19H2,1-2H3,(H,35,36)(H,37,40);2*5-7,9-10,13-16,22,26-31,36H,8,11-12,17-21H2,1-4H3,(H,34,37);2*4-6,8-9,12-15,21,23,26-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t20?,25?,27-,28+,29-,31+,32+;22?,25?,27-,28+,29+,31-,32-;26?,27-,28+,29+,30+,31-,33-;26?,27-,28+,29-,30-,31+,33+;23-,26?,27+,28-,29-,30-,31+;23-,26?,27-,28+,29-,30-,31+/m000010/s1
InChIKeyWBGOHXHIUOSJRA-SRQYXLHISA-N
XLogP26.02
TPSA754.70 Ų
H-Bond Donors14
H-Bond Acceptors50
Rotatable Bonds76
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003868.91
LogP ≤ 526.02
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1050

Analyze [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-5-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-4-hydroxypentanoate;[(1R,4S,6S,11S)-4-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1S,4R,6R,11R)-4-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1S,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate;[(1R,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 162183097
[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 167113123
[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 134515315
3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 166776207
[(3S,3aR,7aS)-4-(propan-2-ylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 166776206
[(3R,3aS,4R,6aR)-3-(propan-2-ylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 146245039
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl N-[4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 123655791
[(3S,3aR,4S,7aS)-4-methyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 146245067
[(2S,4R,7S,8S)-6,10-dioxatricyclo[5.2.1.04,8]decan-2-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 155528111
2,4-dioxatricyclo[4.4.1.03,9]undecan-11-yl N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 126734199
[(3S,3aR,5S,6S,6aS)-3-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 131700135
[(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 166776190

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 161456846) is [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CC2CO[C@H]3OCCC1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CC2CO[C@@H]3OCCC1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4CCCC2[C@H]34)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@]3(OC)CO[C@@H]4CCCC2[C@@H]43)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@@]3(OC)CO[C@H]4CCCC2[C@H]43)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4CCCC2[C@@H]34)cc1.
What is the InChIKey of [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is WBGOHXHIUOSJRA-SRQYXLHISA-N. The full InChI is InChI=1S/C34H42F2N4O7S2.C34H44N4O7S2.2C33H46N2O8S.2C32H44N2O7S/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32;1-20(2)17-38(47(41,42)24-10-11-26-30(16-24)46-33(36-26)35-23-8-9-23)18-28(39)27(14-21-6-4-3-5-7-21)37-34(40)45-29-15-22-19-44-32-31(22)25(29)12-13-43-32;2*1-22(2)19-35(44(38,39)25-15-13-24(40-3)14-16-25)20-28(36)27(17-23-9-6-5-7-10-23)34-32(37)43-30-18-33(41-4)21-42-29-12-8-11-26(30)31(29)33;2*1-21(2)18-34(42(37,38)25-14-12-24(39-3)13-15-25)19-28(35)27(16-22-8-5-4-6-9-22)33-32(36)41-30-17-23-20-40-29-11-7-10-26(30)31(23)29/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42);3-7,10-11,16,20,22-23,25,27-29,31-32,39H,8-9,12-15,17-19H2,1-2H3,(H,35,36)(H,37,40);2*5-7,9-10,13-16,22,26-31,36H,8,11-12,17-21H2,1-4H3,(H,34,37);2*4-6,8-9,12-15,21,23,26-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t20?,25?,27-,28+,29-,31+,32+;22?,25?,27-,28+,29+,31-,32-;26?,27-,28+,29+,30+,31-,33-;26?,27-,28+,29-,30-,31+,33+;23-,26?,27+,28-,29-,30-,31+;23-,26?,27-,28+,29-,30-,31+/m000010/s1.
What are the key properties of [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
[(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 3868.91 g/mol, XLogP of 26.02, 76 rotatable bonds, 14 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,11R)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate;[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(1S,4S,6S,11R)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4R,6R,11S)-4-methoxy-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1S,4R,6S,11R)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(1R,4S,6R,11S)-2-oxatricyclo[5.3.1.04,11]undecan-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 161456846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).