bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane

C162H214N48O30+6 — CID 167569262

About bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane

bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane (PubChem CID 167569262) has the molecular formula C162H214N48O30+6 and a molecular weight of 3313.80 g/mol. Its IUPAC name is bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane.

Molecular Properties

• Compound Name: bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane
• PubChem CID: 167569262
• Molecular Formula: C162H214N48O30+6
• Molecular Weight: 3313.80 g/mol
• Exact Mass: 3311.67
• IUPAC Name: bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane
• SMILES: C.C.C.C.C.C.CCc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1CC.CCc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1CC.Cc1c(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)cccc1-c1ccccc1.Cc1c(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)cccc1-c1ccccc1.Cc1ccccc1-c1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1.Cc1ccccc1-c1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1
• InChI: InChI=1S/4C27H30N8O5.2C24H32N8O5.6CH4/c2*1-14-5-2-3-8-17(14)15-6-4-7-16(11-15)23(38)31-19-13-35-25(29)30-18(12-34-20(36)9-10-21(34)37)22-26(35,27(19,39)40)33-24(28)32-22;2*1-14-16(15-6-3-2-4-7-15)8-5-9-17(14)23(38)31-19-13-35-25(29)30-18(12-34-20(36)10-11-21(34)37)22-26(35,27(19,39)40)33-24(28)32-22;2*1-3-12-6-5-7-14(13(12)4-2)20(35)28-16-11-32-22(26)27-15(10-31-17(33)8-9-18(31)34)19-23(32,24(16,36)37)30-21(25)29-19;;;;;;/h2*2-8,11,18-19,22,39-40H,9-10,12-13H2,1H3,(H2,29,30)(H,31,38)(H3,28,32,33);2*2-9,18-19,22,39-40H,10-13H2,1H3,(H2,29,30)(H,31,38)(H3,28,32,33);2*5-7,15-16,19,36-37H,3-4,8-11H2,1-2H3,(H2,26,27)(H,28,35)(H3,25,29,30);6*1H4/p+6/t4*18-,19?,22?,26?;2*15-,16?,19?,23?;;;;;;/m000000....../s1
• InChIKey: FRMVIWWAEZHUOT-BNZGRXHXSA-T
• XLogP: -17.89
• TPSA: 1203.48 Ų
• H-Bond Donors: 42
• H-Bond Acceptors: 60
• Rotatable Bonds: 32
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3313.80
LogP ≤ 5	-17.89
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane?

The IUPAC name of bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane (CID 167569262) is bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane.

What is the SMILES notation for bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane?

The canonical SMILES for bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane is C.C.C.C.C.C.CCc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1CC.CCc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1CC.Cc1c(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)cccc1-c1ccccc1.Cc1c(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)cccc1-c1ccccc1.Cc1ccccc1-c1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1.Cc1ccccc1-c1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1.

What is the InChIKey of bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane?

The InChIKey is FRMVIWWAEZHUOT-BNZGRXHXSA-T. The full InChI is InChI=1S/4C27H30N8O5.2C24H32N8O5.6CH4/c2*1-14-5-2-3-8-17(14)15-6-4-7-16(11-15)23(38)31-19-13-35-25(29)30-18(12-34-20(36)9-10-21(34)37)22-26(35,27(19,39)40)33-24(28)32-22;2*1-14-16(15-6-3-2-4-7-15)8-5-9-17(14)23(38)31-19-13-35-25(29)30-18(12-34-20(36)10-11-21(34)37)22-26(35,27(19,39)40)33-24(28)32-22;2*1-3-12-6-5-7-14(13(12)4-2)20(35)28-16-11-32-22(26)27-15(10-31-17(33)8-9-18(31)34)19-23(32,24(16,36)37)30-21(25)29-19;;;;;;/h2*2-8,11,18-19,22,39-40H,9-10,12-13H2,1H3,(H2,29,30)(H,31,38)(H3,28,32,33);2*2-9,18-19,22,39-40H,10-13H2,1H3,(H2,29,30)(H,31,38)(H3,28,32,33);2*5-7,15-16,19,36-37H,3-4,8-11H2,1-2H3,(H2,26,27)(H,28,35)(H3,25,29,30);6*1H4/p+6/t4*18-,19?,22?,26?;2*15-,16?,19?,23?;;;;;;/m000000....../s1.

What are the key properties of bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane?

bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane has a molecular weight of 3313.80 g/mol, XLogP of -17.89, 32 rotatable bonds, 42 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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-3-ium-9-yl]-2,3-diethylbenzamide);bis(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-3-ium-9-yl]-2-methyl-3-phenylbenzamide);bis(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-3-ium-9-yl]-3-(2-methylphenyl)benzamide);methane is sourced from PubChem (CID 167569262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).