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

C32H37IN4O7 — CID 45266406

IUPACethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIInChI=1S/C32H36N4O7.HI/c1-3-41-31(39)23-7-9-24(10-8-23)34-32(40)35-27(16-21-4-11-26(37)12-5-21)30(38)33-25-14-15-36(2,19-25)18-22-6-13-28-29(17-22)43-20-42-28;/h4-13,17,25,27H,3,14-16,18-20H2,1-2H3,(H3-,33,34,35,37,38,39,40);1H/t25-,27-,36?;/m0./s1
InChIKeyHGRMSMBCYYVCIF-TXGUGDMRSA-N
MW716.57 g/mol
LogP0.57
Rot. Bonds10

About ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (PubChem CID 45266406) has the molecular formula C32H37IN4O7 and a molecular weight of 716.57 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-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide.

Molecular Properties

Compound Nameethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
PubChem CID45266406
Molecular FormulaC32H37IN4O7
Molecular Weight716.57 g/mol
Exact Mass716.17
IUPAC Nameethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIInChI=1S/C32H36N4O7.HI/c1-3-41-31(39)23-7-9-24(10-8-23)34-32(40)35-27(16-21-4-11-26(37)12-5-21)30(38)33-25-14-15-36(2,19-25)18-22-6-13-28-29(17-22)43-20-42-28;/h4-13,17,25,27H,3,14-16,18-20H2,1-2H3,(H3-,33,34,35,37,38,39,40);1H/t25-,27-,36?;/m0./s1
InChIKeyHGRMSMBCYYVCIF-TXGUGDMRSA-N
XLogP0.57
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.57
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-hydroxyphenyl)-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-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (CID 45266406) is ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)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-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
The InChIKey is HGRMSMBCYYVCIF-TXGUGDMRSA-N. The full InChI is InChI=1S/C32H36N4O7.HI/c1-3-41-31(39)23-7-9-24(10-8-23)34-32(40)35-27(16-21-4-11-26(37)12-5-21)30(38)33-25-14-15-36(2,19-25)18-22-6-13-28-29(17-22)43-20-42-28;/h4-13,17,25,27H,3,14-16,18-20H2,1-2H3,(H3-,33,34,35,37,38,39,40);1H/t25-,27-,36?;/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-hydroxyphenyl)-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-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide has a molecular weight of 716.57 g/mol, XLogP of 0.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 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-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is sourced from PubChem (CID 45266406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).