N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide

C25H36N8O5+2 — CID 153469663

About N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide

N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide (PubChem CID 153469663) has the molecular formula C25H36N8O5+2 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide
• PubChem CID: 153469663
• Molecular Formula: C25H36N8O5+2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.28
• IUPAC Name: N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide
• SMILES: Cc1c(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)cccc1C(C)(C)C
• InChI: InChI=1S/C25H34N8O5/c1-12-13(6-5-7-14(12)23(2,3)4)20(36)29-16-11-33-22(27)28-15(10-32-17(34)8-9-18(32)35)19-24(33,25(16,37)38)31-21(26)30-19/h5-7,15-16,19,37-38H,8-11H2,1-4H3,(H6,26,27,28,29,30,31,36)/p+2/t15-,16?,19?,24?/m0/s1
• InChIKey: TWTCJVGGYPDCRC-DIXCMASTSA-P
• XLogP: -4.40
• TPSA: 200.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	-4.40
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)-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-tert-butyl-2-methylbenzamide?

The IUPAC name of N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide (CID 153469663) is N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide.

What is the SMILES notation for N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide?

The canonical SMILES for N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide is Cc1c(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)cccc1C(C)(C)C.

What is the InChIKey of N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide?

The InChIKey is TWTCJVGGYPDCRC-DIXCMASTSA-P. The full InChI is InChI=1S/C25H34N8O5/c1-12-13(6-5-7-14(12)23(2,3)4)20(36)29-16-11-33-22(27)28-15(10-32-17(34)8-9-18(32)35)19-24(33,25(16,37)38)31-21(26)30-19/h5-7,15-16,19,37-38H,8-11H2,1-4H3,(H6,26,27,28,29,30,31,36)/p+2/t15-,16?,19?,24?/m0/s1.

What are the key properties of N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide?

N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide has a molecular weight of 528.61 g/mol, XLogP of -4.40, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S)-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-tert-butyl-2-methylbenzamide is sourced from PubChem (CID 153469663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).