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

C32H35Cl2IN4O6 — CID 45266401

About ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (PubChem CID 45266401) has the molecular formula C32H35Cl2IN4O6 and a molecular weight of 769.46 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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
• PubChem CID: 45266401
• Molecular Formula: C32H35Cl2IN4O6
• Molecular Weight: 769.46 g/mol
• Exact Mass: 768.10
• IUPAC Name: ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
• SMILES: CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
• InChI: InChI=1S/C32H34Cl2N4O6.HI/c1-3-42-31(40)22-6-8-23(9-7-22)36-32(41)37-27(15-20-4-10-25(33)26(34)14-20)30(39)35-24-12-13-38(2,18-24)17-21-5-11-28-29(16-21)44-19-43-28;/h4-11,14,16,24,27H,3,12-13,15,17-19H2,1-2H3,(H2-,35,36,37,39,40,41);1H/t24-,27-,38?;/m0./s1
• InChIKey: NCWPXSLFBGDOQT-NADAZAGSSA-N
• XLogP: 2.17
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.46
LogP ≤ 5	2.17
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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (CID 45266401) is ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)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-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?

The InChIKey is NCWPXSLFBGDOQT-NADAZAGSSA-N. The full InChI is InChI=1S/C32H34Cl2N4O6.HI/c1-3-42-31(40)22-6-8-23(9-7-22)36-32(41)37-27(15-20-4-10-25(33)26(34)14-20)30(39)35-24-12-13-38(2,18-24)17-21-5-11-28-29(16-21)44-19-43-28;/h4-11,14,16,24,27H,3,12-13,15,17-19H2,1-2H3,(H2-,35,36,37,39,40,41);1H/t24-,27-,38?;/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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide has a molecular weight of 769.46 g/mol, XLogP of 2.17, 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-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is sourced from PubChem (CID 45266401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).