(4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate

C33H29FN4O7S — CID 68891865

About (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate

(4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 68891865) has the molecular formula C33H29FN4O7S and a molecular weight of 644.68 g/mol. Its IUPAC name is (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 68891865
• Molecular Formula: C33H29FN4O7S
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.17
• IUPAC Name: (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-])Oc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H29FN4O7S/c34-25-13-9-22(10-14-25)20-27(35-33(41)45-26-15-11-24(12-16-26)23-6-2-1-3-7-23)32(40)36-19-17-28-31(36)29(39)21-38(28)46(43,44)30-8-4-5-18-37(30)42/h1-16,18,27-28,31H,17,19-21H2,(H,35,41)
• InChIKey: ZTDLVAUYXRDZGQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 140.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate (CID 68891865) is (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate is O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-])Oc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZTDLVAUYXRDZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O7S/c34-25-13-9-22(10-14-25)20-27(35-33(41)45-26-15-11-24(12-16-26)23-6-2-1-3-7-23)32(40)36-19-17-28-31(36)29(39)21-38(28)46(43,44)30-8-4-5-18-37(30)42/h1-16,18,27-28,31H,17,19-21H2,(H,35,41).

What are the key properties of (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate?

(4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 644.68 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenylphenyl) N-[3-(4-fluorophenyl)-1-[4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68891865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).