[4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate

C33H40ClN4O5+ — CID 11434055

IUPAC[4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C33H39ClN4O5/c1-22(2)32(41)43-29-15-11-26(12-16-29)36-33(42)37-30(19-23-9-13-28(39)14-10-23)31(40)35-27-8-5-17-38(3,21-27)20-24-6-4-7-25(34)18-24/h4,6-7,9-16,18,22,27,30H,5,8,17,19-21H2,1-3H3,(H3-,35,36,37,39,40,42)/p+1/t27-,30-,38?/m0/s1
InChIKeyJQIVCYXFNMHYTR-IIAQFCPMSA-O
MW608.16 g/mol
LogP5.27
Rot. Bonds10

About [4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate

[4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate (PubChem CID 11434055) has the molecular formula C33H40ClN4O5+ and a molecular weight of 608.16 g/mol. Its IUPAC name is [4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate
PubChem CID11434055
Molecular FormulaC33H40ClN4O5+
Molecular Weight608.16 g/mol
Exact Mass607.27
IUPAC Name[4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C33H39ClN4O5/c1-22(2)32(41)43-29-15-11-26(12-16-29)36-33(42)37-30(19-23-9-13-28(39)14-10-23)31(40)35-27-8-5-17-38(3,21-27)20-24-6-4-7-25(34)18-24/h4,6-7,9-16,18,22,27,30H,5,8,17,19-21H2,1-3H3,(H3-,35,36,37,39,40,42)/p+1/t27-,30-,38?/m0/s1
InChIKeyJQIVCYXFNMHYTR-IIAQFCPMSA-O
XLogP5.27
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.16
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate (CID 11434055) is [4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of [4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate?
The InChIKey is JQIVCYXFNMHYTR-IIAQFCPMSA-O. The full InChI is InChI=1S/C33H39ClN4O5/c1-22(2)32(41)43-29-15-11-26(12-16-29)36-33(42)37-30(19-23-9-13-28(39)14-10-23)31(40)35-27-8-5-17-38(3,21-27)20-24-6-4-7-25(34)18-24/h4,6-7,9-16,18,22,27,30H,5,8,17,19-21H2,1-3H3,(H3-,35,36,37,39,40,42)/p+1/t27-,30-,38?/m0/s1.
What are the key properties of [4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate?
[4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate has a molecular weight of 608.16 g/mol, XLogP of 5.27, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] 2-methylpropanoate is sourced from PubChem (CID 11434055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).