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-tert-butyl-3-methylbenzamide

C25H35N8O5+ — CID 164845841

About 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-tert-butyl-3-methylbenzamide

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-tert-butyl-3-methylbenzamide (PubChem CID 164845841) has the molecular formula C25H35N8O5+ and a molecular weight of 527.61 g/mol. Its IUPAC name is 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-tert-butyl-3-methylbenzamide.

Molecular Properties

• Compound Name: 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-tert-butyl-3-methylbenzamide
• PubChem CID: 164845841
• Molecular Formula: C25H35N8O5+
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.27
• IUPAC Name: 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-tert-butyl-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1C(C)(C)C
• InChI: InChI=1S/C25H34N8O5/c1-12-6-5-7-13(18(12)23(2,3)4)20(36)29-15-11-33-22(27)28-14(10-32-16(34)8-9-17(32)35)19-24(33,25(15,37)38)31-21(26)30-19/h5-7,14-15,19,37-38H,8-11H2,1-4H3,(H2,27,28)(H,29,36)(H3,26,30,31)/p+1/t14-,15?,19?,24?/m0/s1
• InChIKey: QZYMXNUSERZMJU-DPMRGWTMSA-O
• XLogP: -3.70
• TPSA: 200.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	-3.70
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'}

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-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-tert-butyl-3-methylbenzamide?

The IUPAC name of 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-tert-butyl-3-methylbenzamide (CID 164845841) is 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-tert-butyl-3-methylbenzamide.

What is the SMILES notation for 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-tert-butyl-3-methylbenzamide?

The canonical SMILES for 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-tert-butyl-3-methylbenzamide is Cc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4[NH+]=C(N)NC43C2(O)O)c1C(C)(C)C.

What is the InChIKey of 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-tert-butyl-3-methylbenzamide?

The InChIKey is QZYMXNUSERZMJU-DPMRGWTMSA-O. The full InChI is InChI=1S/C25H34N8O5/c1-12-6-5-7-13(18(12)23(2,3)4)20(36)29-15-11-33-22(27)28-14(10-32-16(34)8-9-17(32)35)19-24(33,25(15,37)38)31-21(26)30-19/h5-7,14-15,19,37-38H,8-11H2,1-4H3,(H2,27,28)(H,29,36)(H3,26,30,31)/p+1/t14-,15?,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-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-tert-butyl-3-methylbenzamide?

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-tert-butyl-3-methylbenzamide has a molecular weight of 527.61 g/mol, XLogP of -3.70, 4 rotatable bonds, 7 hydrogen bond donors, and 10 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-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-2-tert-butyl-3-methylbenzamide is sourced from PubChem (CID 164845841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).