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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide

C27H31N8O5+ — CID 153469457

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]purin-7-ium-9-yl]-2-methyl-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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide (PubChem CID 153469457) has the molecular formula C27H31N8O5+ and a molecular weight of 547.60 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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide.

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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide
• PubChem CID: 153469457
• Molecular Formula: C27H31N8O5+
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.24
• 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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide
• SMILES: Cc1c(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)cccc1-c1ccccc1
• InChI: InChI=1S/C27H30N8O5/c1-14-16(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/h2-9,18-19,22,39-40H,10-13H2,1H3,(H6,28,29,30,31,32,33,38)/p+1/t18-,19?,22-,26-/m0/s1
• InChIKey: BKUHOKMUIWXTSB-FLJMSRRESA-O
• XLogP: -2.11
• TPSA: 198.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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]purin-7-ium-9-yl]-2-methyl-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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide (CID 153469457) 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]purin-7-ium-9-yl]-2-methyl-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]purin-7-ium-9-yl]-2-methyl-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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide is Cc1c(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4N=C(N)N[C@@]43C2(O)O)cccc1-c1ccccc1.

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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide?

The InChIKey is BKUHOKMUIWXTSB-FLJMSRRESA-O. The full InChI is InChI=1S/C27H30N8O5/c1-14-16(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/h2-9,18-19,22,39-40H,10-13H2,1H3,(H6,28,29,30,31,32,33,38)/p+1/t18-,19?,22-,26-/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]purin-7-ium-9-yl]-2-methyl-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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide has a molecular weight of 547.60 g/mol, XLogP of -2.11, 5 rotatable bonds, 7 hydrogen bond donors, and 10 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]purin-7-ium-9-yl]-2-methyl-3-phenylbenzamide is sourced from PubChem (CID 153469457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).