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]-2,5-bis(trifluoromethyl)benzamide

C22H24F6N8O5+2 — CID 153469495

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]-2,5-bis(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]-2,5-bis(trifluoromethyl)benzamide (PubChem CID 153469495) has the molecular formula C22H24F6N8O5+2 and a molecular weight of 594.47 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]-2,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 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]-2,5-bis(trifluoromethyl)benzamide
• PubChem CID: 153469495
• Molecular Formula: C22H24F6N8O5+2
• Molecular Weight: 594.47 g/mol
• Exact Mass: 594.18
• IUPAC Name: 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]-2,5-bis(trifluoromethyl)benzamide
• SMILES: NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(NC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
• InChI: InChI=1S/C22H22F6N8O5/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(39)32-12-7-36-18(30)31-11(6-35-13(37)3-4-14(35)38)15-19(36,20(12,40)41)34-17(29)33-15/h1-2,5,11-12,15,40-41H,3-4,6-7H2,(H6,29,30,31,32,33,34,39)/p+2/t11-,12?,15-,19-/m0/s1
• InChIKey: BQWWPDGIJMLJNA-RCAFRZDDSA-P
• XLogP: -3.97
• TPSA: 200.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.47
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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]-2,5-bis(trifluoromethyl)benzamide?

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]-2,5-bis(trifluoromethyl)benzamide (CID 153469495) 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]-2,5-bis(trifluoromethyl)benzamide.

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]-2,5-bis(trifluoromethyl)benzamide?

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]-2,5-bis(trifluoromethyl)benzamide is NC1=[NH+][C@H]2[C@H](CN3C(=O)CCC3=O)NC(N)=[N+]3CC(NC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)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]-2,5-bis(trifluoromethyl)benzamide?

The InChIKey is BQWWPDGIJMLJNA-RCAFRZDDSA-P. The full InChI is InChI=1S/C22H22F6N8O5/c23-21(24,25)8-1-2-10(22(26,27)28)9(5-8)16(39)32-12-7-36-18(30)31-11(6-35-13(37)3-4-14(35)38)15-19(36,20(12,40)41)34-17(29)33-15/h1-2,5,11-12,15,40-41H,3-4,6-7H2,(H6,29,30,31,32,33,34,39)/p+2/t11-,12?,15-,19-/m0/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]-2,5-bis(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]-2,5-bis(trifluoromethyl)benzamide has a molecular weight of 594.47 g/mol, XLogP of -3.97, 4 rotatable bonds, 8 hydrogen bond donors, and 9 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]-2,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 153469495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).