N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide

C29H42N8O5 — CID 146530840

About N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide

N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide (PubChem CID 146530840) has the molecular formula C29H42N8O5 and a molecular weight of 582.71 g/mol. Its IUPAC name is N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide
• PubChem CID: 146530840
• Molecular Formula: C29H42N8O5
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.33
• IUPAC Name: N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide
• SMILES: CC(C)(C)c1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4N=C(N)NC43[C@@]2(C)O)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C29H42N8O5/c1-26(2,3)15-10-14(11-16(21(15)40)27(4,5)6)23(41)33-18-13-37-25(31)32-17(12-36-19(38)8-9-20(36)39)22-29(37,28(18,7)42)35-24(30)34-22/h10-11,17-18,22,40,42H,8-9,12-13H2,1-7H3,(H2,31,32)(H,33,41)(H3,30,34,35)/t17-,18?,22?,28-,29?/m0/s1
• InChIKey: ZAWVHZFMFOKECU-LEMRLOFBSA-N
• XLogP: -0.02
• TPSA: 198.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide?

The IUPAC name of N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide (CID 146530840) is N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide.

What is the SMILES notation for N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide?

The canonical SMILES for N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide is CC(C)(C)c1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4N=C(N)NC43[C@@]2(C)O)cc(C(C)(C)C)c1O.

What is the InChIKey of N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide?

The InChIKey is ZAWVHZFMFOKECU-LEMRLOFBSA-N. The full InChI is InChI=1S/C29H42N8O5/c1-26(2,3)15-10-14(11-16(21(15)40)27(4,5)6)23(41)33-18-13-37-25(31)32-17(12-36-19(38)8-9-20(36)39)22-29(37,28(18,7)42)35-24(30)34-22/h10-11,17-18,22,40,42H,8-9,12-13H2,1-7H3,(H2,31,32)(H,33,41)(H3,30,34,35)/t17-,18?,22?,28-,29?/m0/s1.

What are the key properties of N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide?

N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide has a molecular weight of 582.71 g/mol, XLogP of -0.02, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,10S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-10-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3,5-ditert-butyl-4-hydroxybenzamide is sourced from PubChem (CID 146530840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).