N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide

C29H26FN3O5 — CID 68963539

About N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide

N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide (PubChem CID 68963539) has the molecular formula C29H26FN3O5 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide
• PubChem CID: 68963539
• Molecular Formula: C29H26FN3O5
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide
• SMILES: O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)c1ccccc1)c1cccc(F)c1
• InChI: InChI=1S/C29H26FN3O5/c30-21-8-4-7-20(16-21)27(36)31-23(15-18-9-11-22(34)12-10-18)29(38)32-14-13-24-26(32)25(35)17-33(24)28(37)19-5-2-1-3-6-19/h1-12,16,23-24,26,34H,13-15,17H2,(H,31,36)/t23-,24?,26-/m0/s1
• InChIKey: ZUBCPEVQDBQMAV-QBGWGINNSA-N
• XLogP: 2.57
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide?

The IUPAC name of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide (CID 68963539) is N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide?

The canonical SMILES for N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)c1ccccc1)c1cccc(F)c1.

What is the InChIKey of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide?

The InChIKey is ZUBCPEVQDBQMAV-QBGWGINNSA-N. The full InChI is InChI=1S/C29H26FN3O5/c30-21-8-4-7-20(16-21)27(36)31-23(15-18-9-11-22(34)12-10-18)29(38)32-14-13-24-26(32)25(35)17-33(24)28(37)19-5-2-1-3-6-19/h1-12,16,23-24,26,34H,13-15,17H2,(H,31,36)/t23-,24?,26-/m0/s1.

What are the key properties of N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide?

N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide has a molecular weight of 515.54 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 68963539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).