N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide

C133H156F8N50O34 — CID 167648189

IUPACN-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCN1CC(=O)N(C[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O.COc1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)N4CCc5ccccc54)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4ccc(O)c(C(F)(F)F)c4)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4CCC5)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4OC(F)(F)O5)C(O)(O)[C@]23N1
InChIInChI=1S/C24H31N9O5.C23H28N8O5.C22H25F3N8O6.C22H27N9O5.C21H23F3N8O6.C21H22F2N8O7/c1-31-11-17(34)32(22(31)36)9-15-18-23(30-20(25)29-18)24(37,38)16(10-33(23)21(26)27-15)28-19(35)14-8-4-6-12-5-2-3-7-13(12)14;24-20-28-18-14(9-30-16(32)7-8-17(30)33)26-21(25)31-10-15(23(35,36)22(18,31)29-20)27-19(34)13-6-2-4-11-3-1-5-12(11)13;1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16;23-18-27-17-12(9-30-15(32)5-6-16(30)33)25-19(24)31-10-14(22(35,36)21(17,31)28-18)26-20(34)29-8-7-11-3-1-2-4-13(11)29;22-21(23,24)9-5-8(1-2-11(9)33)16(36)28-12-7-32-18(26)27-10(6-31-13(34)3-4-14(31)35)15-19(32,20(12,37)38)30-17(25)29-15;22-21(23)37-10-3-1-2-8(14(10)38-21)16(34)27-11-7-31-18(25)26-9(6-30-12(32)4-5-13(30)33)15-19(31,20(11,35)36)29-17(24)28-15/h4,6,8,15-16,18,37-38H,2-3,5,7,9-11H2,1H3,(H2,26,27)(H,28,35)(H3,25,29,30);2,4,6,14-15,18,35-36H,1,3,5,7-10H2,(H2,25,26)(H,27,34)(H3,24,28,29);4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31);1-4,12,14,17,35-36H,5-10H2,(H2,24,25)(H,26,34)(H3,23,27,28);1-2,5,10,12,15,33,37-38H,3-4,6-7H2,(H2,26,27)(H,28,36)(H3,25,29,30);1-3,9,11,15,35-36H,4-7H2,(H2,25,26)(H,27,34)(H3,24,28,29)/t15-,16?,18-,23-;14-,15?,18-,22-;12-,13?,16-,20-;12-,14?,17-,21-;10-,12?,15-,19-;9-,11?,15-,19-/m000000/s1
InChIKeyQEKPPHFWPSTJMR-FWOJAUTFSA-N
MW3151.01 g/mol
LogP-16.81
Rot. Bonds24

About N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide

N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 167648189) has the molecular formula C133H156F8N50O34 and a molecular weight of 3151.01 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
PubChem CID167648189
Molecular FormulaC133H156F8N50O34
Molecular Weight3151.01 g/mol
Exact Mass3149.19
IUPAC NameN-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCN1CC(=O)N(C[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O.COc1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)N4CCc5ccccc54)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4ccc(O)c(C(F)(F)F)c4)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4CCC5)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4OC(F)(F)O5)C(O)(O)[C@]23N1
InChIInChI=1S/C24H31N9O5.C23H28N8O5.C22H25F3N8O6.C22H27N9O5.C21H23F3N8O6.C21H22F2N8O7/c1-31-11-17(34)32(22(31)36)9-15-18-23(30-20(25)29-18)24(37,38)16(10-33(23)21(26)27-15)28-19(35)14-8-4-6-12-5-2-3-7-13(12)14;24-20-28-18-14(9-30-16(32)7-8-17(30)33)26-21(25)31-10-15(23(35,36)22(18,31)29-20)27-19(34)13-6-2-4-11-3-1-5-12(11)13;1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16;23-18-27-17-12(9-30-15(32)5-6-16(30)33)25-19(24)31-10-14(22(35,36)21(17,31)28-18)26-20(34)29-8-7-11-3-1-2-4-13(11)29;22-21(23,24)9-5-8(1-2-11(9)33)16(36)28-12-7-32-18(26)27-10(6-31-13(34)3-4-14(31)35)15-19(32,20(12,37)38)30-17(25)29-15;22-21(23)37-10-3-1-2-8(14(10)38-21)16(34)27-11-7-31-18(25)26-9(6-30-12(32)4-5-13(30)33)15-19(31,20(11,35)36)29-17(24)28-15/h4,6,8,15-16,18,37-38H,2-3,5,7,9-11H2,1H3,(H2,26,27)(H,28,35)(H3,25,29,30);2,4,6,14-15,18,35-36H,1,3,5,7-10H2,(H2,25,26)(H,27,34)(H3,24,28,29);4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31);1-4,12,14,17,35-36H,5-10H2,(H2,24,25)(H,26,34)(H3,23,27,28);1-2,5,10,12,15,33,37-38H,3-4,6-7H2,(H2,26,27)(H,28,36)(H3,25,29,30);1-3,9,11,15,35-36H,4-7H2,(H2,25,26)(H,27,34)(H3,24,28,29)/t15-,16?,18-,23-;14-,15?,18-,22-;12-,13?,16-,20-;12-,14?,17-,21-;10-,12?,15-,19-;9-,11?,15-,19-/m000000/s1
InChIKeyQEKPPHFWPSTJMR-FWOJAUTFSA-N
XLogP-16.81
TPSA1248.22 Ų
H-Bond Donors37
H-Bond Acceptors70
Rotatable Bonds24
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003151.01
LogP ≤ 5-16.81
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1070

Analyze N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[(3aS,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide
CID 130335008
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide
CID 159291130
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide
CID 130335170
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 166717346
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide
CID 153469505
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 164845819
N-[(3aS,4S,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 159176851
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
CID 153469541
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-7,7-difluoro-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 153469652
N-[(3aS,4S,9S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 130335147
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 130343783
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-ethyl-3-methylbenzamide
CID 164845893

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (CID 167648189) is N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is CN1CC(=O)N(C[C@@H]2N=C(N)N3CC(NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O.COc1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)N4CCc5ccccc54)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4ccc(O)c(C(F)(F)F)c4)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4CCC5)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5c4OC(F)(F)O5)C(O)(O)[C@]23N1.
What is the InChIKey of N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is QEKPPHFWPSTJMR-FWOJAUTFSA-N. The full InChI is InChI=1S/C24H31N9O5.C23H28N8O5.C22H25F3N8O6.C22H27N9O5.C21H23F3N8O6.C21H22F2N8O7/c1-31-11-17(34)32(22(31)36)9-15-18-23(30-20(25)29-18)24(37,38)16(10-33(23)21(26)27-15)28-19(35)14-8-4-6-12-5-2-3-7-13(12)14;24-20-28-18-14(9-30-16(32)7-8-17(30)33)26-21(25)31-10-15(23(35,36)22(18,31)29-20)27-19(34)13-6-2-4-11-3-1-5-12(11)13;1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16;23-18-27-17-12(9-30-15(32)5-6-16(30)33)25-19(24)31-10-14(22(35,36)21(17,31)28-18)26-20(34)29-8-7-11-3-1-2-4-13(11)29;22-21(23,24)9-5-8(1-2-11(9)33)16(36)28-12-7-32-18(26)27-10(6-31-13(34)3-4-14(31)35)15-19(32,20(12,37)38)30-17(25)29-15;22-21(23)37-10-3-1-2-8(14(10)38-21)16(34)27-11-7-31-18(25)26-9(6-30-12(32)4-5-13(30)33)15-19(31,20(11,35)36)29-17(24)28-15/h4,6,8,15-16,18,37-38H,2-3,5,7,9-11H2,1H3,(H2,26,27)(H,28,35)(H3,25,29,30);2,4,6,14-15,18,35-36H,1,3,5,7-10H2,(H2,25,26)(H,27,34)(H3,24,28,29);4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31);1-4,12,14,17,35-36H,5-10H2,(H2,24,25)(H,26,34)(H3,23,27,28);1-2,5,10,12,15,33,37-38H,3-4,6-7H2,(H2,26,27)(H,28,36)(H3,25,29,30);1-3,9,11,15,35-36H,4-7H2,(H2,25,26)(H,27,34)(H3,24,28,29)/t15-,16?,18-,23-;14-,15?,18-,22-;12-,13?,16-,20-;12-,14?,17-,21-;10-,12?,15-,19-;9-,11?,15-,19-/m000000/s1.
What are the key properties of N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 3151.01 g/mol, XLogP of -16.81, 24 rotatable bonds, 37 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydro-1H-indene-4-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,3-dihydroindole-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-4-hydroxy-3-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167648189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).