N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide

C23H27F3N8O5 — CID 130344138

About N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide

N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 130344138) has the molecular formula C23H27F3N8O5 and a molecular weight of 552.51 g/mol. Its IUPAC name is N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 130344138
• Molecular Formula: C23H27F3N8O5
• Molecular Weight: 552.51 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)CCc4cccc(C(F)(F)F)c4)C(O)(O)C23N1
• InChI: InChI=1S/C23H27F3N8O5/c24-23(25,26)12-3-1-2-11(8-12)4-5-15(35)30-14-10-34-20(28)29-13(9-33-16(36)6-7-17(33)37)18-21(34,22(14,38)39)32-19(27)31-18/h1-3,8,13-14,18,38-39H,4-7,9-10H2,(H2,28,29)(H,30,35)(H3,27,31,32)/t13-,14?,18?,21?/m0/s1
• InChIKey: ZNXOYMOKRGKEFY-IBTCXKBTSA-N
• XLogP: -2.05
• TPSA: 198.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide (CID 130344138) is N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide is NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)CCc4cccc(C(F)(F)F)c4)C(O)(O)C23N1.

What is the InChIKey of N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is ZNXOYMOKRGKEFY-IBTCXKBTSA-N. The full InChI is InChI=1S/C23H27F3N8O5/c24-23(25,26)12-3-1-2-11(8-12)4-5-15(35)30-14-10-34-20(28)29-13(9-33-16(36)6-7-17(33)37)18-21(34,22(14,38)39)32-19(27)31-18/h1-3,8,13-14,18,38-39H,4-7,9-10H2,(H2,28,29)(H,30,35)(H3,27,31,32)/t13-,14?,18?,21?/m0/s1.

What are the key properties of N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?

N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 552.51 g/mol, XLogP of -2.05, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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-9-yl]-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 130344138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).