ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide

C32H36FIN4O6 — CID 45266390

About ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide

ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (PubChem CID 45266390) has the molecular formula C32H36FIN4O6 and a molecular weight of 718.56 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide.

Molecular Properties

• Compound Name: ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
• PubChem CID: 45266390
• Molecular Formula: C32H36FIN4O6
• Molecular Weight: 718.56 g/mol
• Exact Mass: 718.17
• IUPAC Name: ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
• SMILES: CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
• InChI: InChI=1S/C32H35FN4O6.HI/c1-3-41-31(39)23-7-11-25(12-8-23)35-32(40)36-27(16-21-4-9-24(33)10-5-21)30(38)34-26-14-15-37(2,19-26)18-22-6-13-28-29(17-22)43-20-42-28;/h4-13,17,26-27H,3,14-16,18-20H2,1-2H3,(H2-,34,35,36,38,39,40);1H/t26-,27-,37?;/m0./s1
• InChIKey: PWOFWVFUYSXALY-UYCLPYRZSA-N
• XLogP: 1.00
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.56
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?

The IUPAC name of ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (CID 45266390) is ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide.

What is the SMILES notation for ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?

The canonical SMILES for ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-].

What is the InChIKey of ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?

The InChIKey is PWOFWVFUYSXALY-UYCLPYRZSA-N. The full InChI is InChI=1S/C32H35FN4O6.HI/c1-3-41-31(39)23-7-11-25(12-8-23)35-32(40)36-27(16-21-4-9-24(33)10-5-21)30(38)34-26-14-15-37(2,19-26)18-22-6-13-28-29(17-22)43-20-42-28;/h4-13,17,26-27H,3,14-16,18-20H2,1-2H3,(H2-,34,35,36,38,39,40);1H/t26-,27-,37?;/m0./s1.

What are the key properties of ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?

ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide has a molecular weight of 718.56 g/mol, XLogP of 1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is sourced from PubChem (CID 45266390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).