N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide

C137H173F3N48O31+12 — CID 159357049

IUPACN-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide
SMILESCOc1cc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C)c1C.Cc1cc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1.Cc1cccc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)c1.Cc1cccc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)c1.NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(NC(=O)c4cccc(-c5ccccc5)c4)C(O)(O)[C@]23N1.NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(NC(=O)c4cccc5ccccc45)C(O)(O)[C@]23N1
InChIInChI=1S/C26H28N8O5.C24H26N8O5.C23H30N8O6.C22H25F3N8O5.2C21H26N8O5/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;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;1-10-6-12(7-14(37-3)11(10)2)19(34)27-15-9-31-21(25)26-13(8-30-16(32)4-5-17(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;2*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,(H6,27,28,29,30,31,32,37);1-7,15-16,19,36-37H,8-11H2,(H6,25,26,27,28,29,30,35);6-7,13,15,18,35-36H,4-5,8-9H2,1-3H3,(H6,24,25,26,27,28,29,34);4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H6,26,27,28,29,30,31,36);2*2-4,7,12-13,16,33-34H,5-6,8-9H2,1H3,(H6,22,23,24,25,26,27,32)/p+12/t17-,18?,21-,25-;15-,16?,19-,23-;13-,15?,18-,22-;3*12-,13?,16-,20-/m000000/s1
InChIKeyWLDUEOWAACXONF-OUUZKXIYSA-Z
MW3045.19 g/mol
LogP-30.66
Rot. Bonds26

About N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide

N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide (PubChem CID 159357049) has the molecular formula C137H173F3N48O31+12 and a molecular weight of 3045.19 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide
PubChem CID159357049
Molecular FormulaC137H173F3N48O31+12
Molecular Weight3045.19 g/mol
Exact Mass3043.33
IUPAC NameN-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide
SMILESCOc1cc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C)c1C.Cc1cc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1.Cc1cccc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)c1.Cc1cccc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)c1.NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(NC(=O)c4cccc(-c5ccccc5)c4)C(O)(O)[C@]23N1.NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(NC(=O)c4cccc5ccccc45)C(O)(O)[C@]23N1
InChIInChI=1S/C26H28N8O5.C24H26N8O5.C23H30N8O6.C22H25F3N8O5.2C21H26N8O5/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;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;1-10-6-12(7-14(37-3)11(10)2)19(34)27-15-9-31-21(25)26-13(8-30-16(32)4-5-17(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;2*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,(H6,27,28,29,30,31,32,37);1-7,15-16,19,36-37H,8-11H2,(H6,25,26,27,28,29,30,35);6-7,13,15,18,35-36H,4-5,8-9H2,1-3H3,(H6,24,25,26,27,28,29,34);4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H6,26,27,28,29,30,31,36);2*2-4,7,12-13,16,33-34H,5-6,8-9H2,1H3,(H6,22,23,24,25,26,27,32)/p+12/t17-,18?,21-,25-;15-,16?,19-,23-;13-,15?,18-,22-;3*12-,13?,16-,20-/m000000/s1
InChIKeyWLDUEOWAACXONF-OUUZKXIYSA-Z
XLogP-30.66
TPSA1209.35 Ų
H-Bond Donors48
H-Bond Acceptors55
Rotatable Bonds26
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003045.19
LogP ≤ 5-30.66
H-Bond Donors ≤ 548
H-Bond Acceptors ≤ 1055

Analyze N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide 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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide?
The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide (CID 159357049) is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide.
What is the SMILES notation for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide?
The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide is COc1cc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C)c1C.Cc1cc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1.Cc1cccc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)c1.Cc1cccc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)c1.NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(NC(=O)c4cccc(-c5ccccc5)c4)C(O)(O)[C@]23N1.NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide?
The InChIKey is WLDUEOWAACXONF-OUUZKXIYSA-Z. The full InChI is InChI=1S/C26H28N8O5.C24H26N8O5.C23H30N8O6.C22H25F3N8O5.2C21H26N8O5/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;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;1-10-6-12(7-14(37-3)11(10)2)19(34)27-15-9-31-21(25)26-13(8-30-16(32)4-5-17(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;2*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,(H6,27,28,29,30,31,32,37);1-7,15-16,19,36-37H,8-11H2,(H6,25,26,27,28,29,30,35);6-7,13,15,18,35-36H,4-5,8-9H2,1-3H3,(H6,24,25,26,27,28,29,34);4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H6,26,27,28,29,30,31,36);2*2-4,7,12-13,16,33-34H,5-6,8-9H2,1H3,(H6,22,23,24,25,26,27,32)/p+12/t17-,18?,21-,25-;15-,16?,19-,23-;13-,15?,18-,22-;3*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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide?
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide has a molecular weight of 3045.19 g/mol, XLogP of -30.66, 26 rotatable bonds, 48 hydrogen bond donors, and 55 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-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methoxy-4,5-dimethylbenzamide;bis(N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methylbenzamide);N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-methyl-5-(trifluoromethyl)benzamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]naphthalene-1-carboxamide;N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-phenylbenzamide is sourced from PubChem (CID 159357049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).