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

C35H43IN4O6 — CID 45266468

IUPACpropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
SMILESC=CC[N+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1.[I-]
InChIInChI=1S/C35H42N4O6.HI/c1-4-18-39(22-26-7-5-9-31(41)20-26)19-6-8-29(23-39)36-33(42)32(21-25-10-16-30(40)17-11-25)38-35(44)37-28-14-12-27(13-15-28)34(43)45-24(2)3;/h4-5,7,9-17,20,24,29,32H,1,6,8,18-19,21-23H2,2-3H3,(H4-,36,37,38,40,41,42,43,44);1H/t29-,32-,39?;/m0./s1
InChIKeyVCQOIIBIEPQYAA-NSZULBDUSA-N
MW742.66 g/mol
LogP1.88
Rot. Bonds12

About propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-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-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (PubChem CID 45266468) has the molecular formula C35H43IN4O6 and a molecular weight of 742.66 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-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-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
PubChem CID45266468
Molecular FormulaC35H43IN4O6
Molecular Weight742.66 g/mol
Exact Mass742.22
IUPAC Namepropan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
SMILESC=CC[N+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1.[I-]
InChIInChI=1S/C35H42N4O6.HI/c1-4-18-39(22-26-7-5-9-31(41)20-26)19-6-8-29(23-39)36-33(42)32(21-25-10-16-30(40)17-11-25)38-35(44)37-28-14-12-27(13-15-28)34(43)45-24(2)3;/h4-5,7,9-17,20,24,29,32H,1,6,8,18-19,21-23H2,2-3H3,(H4-,36,37,38,40,41,42,43,44);1H/t29-,32-,39?;/m0./s1
InChIKeyVCQOIIBIEPQYAA-NSZULBDUSA-N
XLogP1.88
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.66
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylpiperidin-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-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide (CID 45266468) is propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-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-prop-2-enylpiperidin-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-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is C=CC[N+]1(Cc2cccc(O)c2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC(C)C)cc2)C1.[I-].
What is the InChIKey of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide?
The InChIKey is VCQOIIBIEPQYAA-NSZULBDUSA-N. The full InChI is InChI=1S/C35H42N4O6.HI/c1-4-18-39(22-26-7-5-9-31(41)20-26)19-6-8-29(23-39)36-33(42)32(21-25-10-16-30(40)17-11-25)38-35(44)37-28-14-12-27(13-15-28)34(43)45-24(2)3;/h4-5,7,9-17,20,24,29,32H,1,6,8,18-19,21-23H2,2-3H3,(H4-,36,37,38,40,41,42,43,44);1H/t29-,32-,39?;/m0./s1.
What are the key properties of propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-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-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide has a molecular weight of 742.66 g/mol, XLogP of 1.88, 12 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-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide is sourced from PubChem (CID 45266468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).