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

C33H42IN5O5 — CID 45266475

IUPAC4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide
SMILESCC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)cc1.[I-]
InChIInChI=1S/C33H41N5O5.HI/c1-22(2)34-31(41)25-10-12-26(13-11-25)36-33(43)37-30(19-23-6-14-28(39)15-7-23)32(42)35-27-5-4-18-38(3,21-27)20-24-8-16-29(40)17-9-24;/h6-17,22,27,30H,4-5,18-21H2,1-3H3,(H5-,34,35,36,37,39,40,41,42,43);1H/t27-,30-,38?;/m0./s1
InChIKeyLGMGQBHYUNQXHA-RVMAVJEGSA-N
MW715.63 g/mol
LogP0.90
Rot. Bonds10

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

4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide (PubChem CID 45266475) has the molecular formula C33H42IN5O5 and a molecular weight of 715.63 g/mol. Its IUPAC name is 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide.

Molecular Properties

Compound Name4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide
PubChem CID45266475
Molecular FormulaC33H42IN5O5
Molecular Weight715.63 g/mol
Exact Mass715.22
IUPAC Name4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide
SMILESCC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)cc1.[I-]
InChIInChI=1S/C33H41N5O5.HI/c1-22(2)34-31(41)25-10-12-26(13-11-25)36-33(43)37-30(19-23-6-14-28(39)15-7-23)32(42)35-27-5-4-18-38(3,21-27)20-24-8-16-29(40)17-9-24;/h6-17,22,27,30H,4-5,18-21H2,1-3H3,(H5-,34,35,36,37,39,40,41,42,43);1H/t27-,30-,38?;/m0./s1
InChIKeyLGMGQBHYUNQXHA-RVMAVJEGSA-N
XLogP0.90
TPSA139.79 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.63
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide?
The IUPAC name of 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide (CID 45266475) is 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide.
What is the SMILES notation for 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide?
The canonical SMILES for 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide is CC(C)NC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(O)cc3)C2)cc1.[I-].
What is the InChIKey of 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide?
The InChIKey is LGMGQBHYUNQXHA-RVMAVJEGSA-N. The full InChI is InChI=1S/C33H41N5O5.HI/c1-22(2)34-31(41)25-10-12-26(13-11-25)36-33(43)37-30(19-23-6-14-28(39)15-7-23)32(42)35-27-5-4-18-38(3,21-27)20-24-8-16-29(40)17-9-24;/h6-17,22,27,30H,4-5,18-21H2,1-3H3,(H5-,34,35,36,37,39,40,41,42,43);1H/t27-,30-,38?;/m0./s1.
What are the key properties of 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide?
4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide has a molecular weight of 715.63 g/mol, XLogP of 0.90, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide is sourced from PubChem (CID 45266475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).