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

C38H41IN4O6 — CID 45266387

IUPACethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIInChI=1S/C38H40N4O6.HI/c1-3-46-37(44)30-14-16-31(17-15-30)40-38(45)41-33(21-26-9-12-29(13-10-26)28-7-5-4-6-8-28)36(43)39-32-19-20-42(2,24-32)23-27-11-18-34-35(22-27)48-25-47-34;/h4-18,22,32-33H,3,19-21,23-25H2,1-2H3,(H2-,39,40,41,43,44,45);1H/t32-,33-,42?;/m0./s1
InChIKeyTZMFISJHWGELJA-HUXLDHJRSA-N
MW776.67 g/mol
LogP2.53
Rot. Bonds11

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

ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide (PubChem CID 45266387) has the molecular formula C38H41IN4O6 and a molecular weight of 776.67 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide
PubChem CID45266387
Molecular FormulaC38H41IN4O6
Molecular Weight776.67 g/mol
Exact Mass776.21
IUPAC Nameethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIInChI=1S/C38H40N4O6.HI/c1-3-46-37(44)30-14-16-31(17-15-30)40-38(45)41-33(21-26-9-12-29(13-10-26)28-7-5-4-6-8-28)36(43)39-32-19-20-42(2,24-32)23-27-11-18-34-35(22-27)48-25-47-34;/h4-18,22,32-33H,3,19-21,23-25H2,1-2H3,(H2-,39,40,41,43,44,45);1H/t32-,33-,42?;/m0./s1
InChIKeyTZMFISJHWGELJA-HUXLDHJRSA-N
XLogP2.53
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.67
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide (CID 45266387) is ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide?
The InChIKey is TZMFISJHWGELJA-HUXLDHJRSA-N. The full InChI is InChI=1S/C38H40N4O6.HI/c1-3-46-37(44)30-14-16-31(17-15-30)40-38(45)41-33(21-26-9-12-29(13-10-26)28-7-5-4-6-8-28)36(43)39-32-19-20-42(2,24-32)23-27-11-18-34-35(22-27)48-25-47-34;/h4-18,22,32-33H,3,19-21,23-25H2,1-2H3,(H2-,39,40,41,43,44,45);1H/t32-,33-,42?;/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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide?
ethyl 4-[[(2S)-1-[[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide has a molecular weight of 776.67 g/mol, XLogP of 2.53, 11 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]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoylamino]benzoate iodide is sourced from PubChem (CID 45266387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).