propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide

C33H41IN4O6 — CID 45259193

IUPACpropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-]
InChIInChI=1S/C33H40N4O6.HI/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24;/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42);1H/t27-,30-,37?;/m0./s1
InChIKeyLJDOMRHCUJTSAI-ZBBHSQCGSA-N
MW716.62 g/mol
LogP1.33
Rot. Bonds10

About propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide

propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (PubChem CID 45259193) has the molecular formula C33H41IN4O6 and a molecular weight of 716.62 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
PubChem CID45259193
Molecular FormulaC33H41IN4O6
Molecular Weight716.62 g/mol
Exact Mass716.21
IUPAC Namepropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-]
InChIInChI=1S/C33H40N4O6.HI/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24;/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42);1H/t27-,30-,37?;/m0./s1
InChIKeyLJDOMRHCUJTSAI-ZBBHSQCGSA-N
XLogP1.33
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.62
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
The IUPAC name of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (CID 45259193) is propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide.
What is the SMILES notation for propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
The canonical SMILES for propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-].
What is the InChIKey of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
The InChIKey is LJDOMRHCUJTSAI-ZBBHSQCGSA-N. The full InChI is InChI=1S/C33H40N4O6.HI/c1-22(2)43-32(41)25-11-13-26(14-12-25)35-33(42)36-30(19-23-9-15-28(38)16-10-23)31(40)34-27-7-5-17-37(3,21-27)20-24-6-4-8-29(39)18-24;/h4,6,8-16,18,22,27,30H,5,7,17,19-21H2,1-3H3,(H4-,34,35,36,38,39,40,41,42);1H/t27-,30-,37?;/m0./s1.
What are the key properties of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide has a molecular weight of 716.62 g/mol, XLogP of 1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is sourced from PubChem (CID 45259193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).