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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide

C141H163F3N48O31 — CID 167687544

IUPACN-[(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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide
SMILESCC(C)c1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)c1.COc1ccc2ccccc2c1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.Cc1cc(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.Cc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)c1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(-c5ccccc5)c4)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5ccccc45)C(O)(O)[C@]23N1
InChIInChI=1S/C26H28N8O5.C25H28N8O6.C24H26N8O5.C23H30N8O5.C22H25F3N8O5.C21H26N8O5/c27-23-31-21-17(12-33-19(35)9-10-20(33)36)29-24(28)34-13-18(26(38,39)25(21,34)32-23)30-22(37)16-8-4-7-15(11-16)14-5-2-1-3-6-14;1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20;25-21-29-19-15(10-31-17(33)8-9-18(31)34)27-22(26)32-11-16(24(36,37)23(19,32)30-21)28-20(35)14-7-3-5-12-4-1-2-6-13(12)14;1-11(2)12-4-3-5-13(8-12)19(34)27-15-10-31-21(25)26-14(9-30-16(32)6-7-17(30)33)18-22(31,23(15,35)36)29-20(24)28-18;1-9-4-10(6-11(5-9)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;1-10-3-2-4-11(7-10)17(32)25-13-9-29-19(23)24-12(8-28-14(30)5-6-15(28)31)16-20(29,21(13,33)34)27-18(22)26-16/h1-8,11,17-18,21,38-39H,9-10,12-13H2,(H2,28,29)(H,30,37)(H3,27,31,32);2-7,14,16,20,37-38H,8-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31);1-7,15-16,19,36-37H,8-11H2,(H2,26,27)(H,28,35)(H3,25,29,30);3-5,8,11,14-15,18,35-36H,6-7,9-10H2,1-2H3,(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);2-4,7,12-13,16,33-34H,5-6,8-9H2,1H3,(H2,23,24)(H,25,32)(H3,22,26,27)/t17-,18?,21-,25-;14-,16?,20-,24-;15-,16?,19-,23-;14-,15?,18-,22-;2*12-,13?,16-,20-/m000000/s1
InChIKeyWKZVWYYGLWYELD-BZWLQGCRSA-N
MW3083.15 g/mol
LogP-13.60
Rot. Bonds27

About 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide

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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide (PubChem CID 167687544) has the molecular formula C141H163F3N48O31 and a molecular weight of 3083.15 g/mol. Its IUPAC name is 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide
PubChem CID167687544
Molecular FormulaC141H163F3N48O31
Molecular Weight3083.15 g/mol
Exact Mass3081.26
IUPAC NameN-[(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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide
SMILESCC(C)c1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)c1.COc1ccc2ccccc2c1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.Cc1cc(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.Cc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)c1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(-c5ccccc5)c4)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5ccccc45)C(O)(O)[C@]23N1
InChIInChI=1S/C26H28N8O5.C25H28N8O6.C24H26N8O5.C23H30N8O5.C22H25F3N8O5.C21H26N8O5/c27-23-31-21-17(12-33-19(35)9-10-20(33)36)29-24(28)34-13-18(26(38,39)25(21,34)32-23)30-22(37)16-8-4-7-15(11-16)14-5-2-1-3-6-14;1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20;25-21-29-19-15(10-31-17(33)8-9-18(31)34)27-22(26)32-11-16(24(36,37)23(19,32)30-21)28-20(35)14-7-3-5-12-4-1-2-6-13(12)14;1-11(2)12-4-3-5-13(8-12)19(34)27-15-10-31-21(25)26-14(9-30-16(32)6-7-17(30)33)18-22(31,23(15,35)36)29-20(24)28-18;1-9-4-10(6-11(5-9)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;1-10-3-2-4-11(7-10)17(32)25-13-9-29-19(23)24-12(8-28-14(30)5-6-15(28)31)16-20(29,21(13,33)34)27-18(22)26-16/h1-8,11,17-18,21,38-39H,9-10,12-13H2,(H2,28,29)(H,30,37)(H3,27,31,32);2-7,14,16,20,37-38H,8-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31);1-7,15-16,19,36-37H,8-11H2,(H2,26,27)(H,28,35)(H3,25,29,30);3-5,8,11,14-15,18,35-36H,6-7,9-10H2,1-2H3,(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);2-4,7,12-13,16,33-34H,5-6,8-9H2,1H3,(H2,23,24)(H,25,32)(H3,22,26,27)/t17-,18?,21-,25-;14-,16?,20-,24-;15-,16?,19-,23-;14-,15?,18-,22-;2*12-,13?,16-,20-/m000000/s1
InChIKeyWKZVWYYGLWYELD-BZWLQGCRSA-N
XLogP-13.60
TPSA1203.05 Ų
H-Bond Donors36
H-Bond Acceptors67
Rotatable Bonds27
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003083.15
LogP ≤ 5-13.60
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1067

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide?
The IUPAC name of 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide (CID 167687544) is 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide.
What is the SMILES notation for 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide?
The canonical SMILES for 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide is CC(C)c1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)c1.COc1ccc2ccccc2c1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.Cc1cc(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.Cc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)c1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(-c5ccccc5)c4)C(O)(O)[C@]23N1.NC1=N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc5ccccc45)C(O)(O)[C@]23N1.
What is the InChIKey of 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide?
The InChIKey is WKZVWYYGLWYELD-BZWLQGCRSA-N. The full InChI is InChI=1S/C26H28N8O5.C25H28N8O6.C24H26N8O5.C23H30N8O5.C22H25F3N8O5.C21H26N8O5/c27-23-31-21-17(12-33-19(35)9-10-20(33)36)29-24(28)34-13-18(26(38,39)25(21,34)32-23)30-22(37)16-8-4-7-15(11-16)14-5-2-1-3-6-14;1-39-15-7-6-12-4-2-3-5-13(12)19(15)21(36)29-16-11-33-23(27)28-14(10-32-17(34)8-9-18(32)35)20-24(33,25(16,37)38)31-22(26)30-20;25-21-29-19-15(10-31-17(33)8-9-18(31)34)27-22(26)32-11-16(24(36,37)23(19,32)30-21)28-20(35)14-7-3-5-12-4-1-2-6-13(12)14;1-11(2)12-4-3-5-13(8-12)19(34)27-15-10-31-21(25)26-14(9-30-16(32)6-7-17(30)33)18-22(31,23(15,35)36)29-20(24)28-18;1-9-4-10(6-11(5-9)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;1-10-3-2-4-11(7-10)17(32)25-13-9-29-19(23)24-12(8-28-14(30)5-6-15(28)31)16-20(29,21(13,33)34)27-18(22)26-16/h1-8,11,17-18,21,38-39H,9-10,12-13H2,(H2,28,29)(H,30,37)(H3,27,31,32);2-7,14,16,20,37-38H,8-11H2,1H3,(H2,27,28)(H,29,36)(H3,26,30,31);1-7,15-16,19,36-37H,8-11H2,(H2,26,27)(H,28,35)(H3,25,29,30);3-5,8,11,14-15,18,35-36H,6-7,9-10H2,1-2H3,(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);2-4,7,12-13,16,33-34H,5-6,8-9H2,1H3,(H2,23,24)(H,25,32)(H3,22,26,27)/t17-,18?,21-,25-;14-,16?,20-,24-;15-,16?,19-,23-;14-,15?,18-,22-;2*12-,13?,16-,20-/m000000/s1.
What are the key properties of 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide?
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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide has a molecular weight of 3083.15 g/mol, XLogP of -13.60, 27 rotatable bonds, 36 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methoxynaphthalene-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]-3-methylbenzamide;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-methyl-5-(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]naphthalene-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]-3-phenylbenzamide;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-propan-2-ylbenzamide is sourced from PubChem (CID 167687544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).