(2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide

C32H37N6O5+ — CID 44589578

IUPAC(2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide
SMILESCc1nc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)no1
InChIInChI=1S/C32H36N6O5/c1-21-33-30(37-43-21)24-9-11-25(12-10-24)35-32(42)36-29(18-22-5-13-27(39)14-6-22)31(41)34-26-4-3-17-38(2,20-26)19-23-7-15-28(40)16-8-23/h5-16,26,29H,3-4,17-20H2,1-2H3,(H4-,34,35,36,37,39,40,41,42)/p+1/t26-,29-,38?/m0/s1
InChIKeyYQUMEJDEWPVTIF-YMGYHPDWSA-O
MW585.69 g/mol
LogP4.11
Rot. Bonds9

About (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide

(2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide (PubChem CID 44589578) has the molecular formula C32H37N6O5+ and a molecular weight of 585.69 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide
PubChem CID44589578
Molecular FormulaC32H37N6O5+
Molecular Weight585.69 g/mol
Exact Mass585.28
IUPAC Name(2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide
SMILESCc1nc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)no1
InChIInChI=1S/C32H36N6O5/c1-21-33-30(37-43-21)24-9-11-25(12-10-24)35-32(42)36-29(18-22-5-13-27(39)14-6-22)31(41)34-26-4-3-17-38(2,20-26)19-23-7-15-28(40)16-8-23/h5-16,26,29H,3-4,17-20H2,1-2H3,(H4-,34,35,36,37,39,40,41,42)/p+1/t26-,29-,38?/m0/s1
InChIKeyYQUMEJDEWPVTIF-YMGYHPDWSA-O
XLogP4.11
TPSA149.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide (CID 44589578) is (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide is Cc1nc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)no1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide?
The InChIKey is YQUMEJDEWPVTIF-YMGYHPDWSA-O. The full InChI is InChI=1S/C32H36N6O5/c1-21-33-30(37-43-21)24-9-11-25(12-10-24)35-32(42)36-29(18-22-5-13-27(39)14-6-22)31(41)34-26-4-3-17-38(2,20-26)19-23-7-15-28(40)16-8-23/h5-16,26,29H,3-4,17-20H2,1-2H3,(H4-,34,35,36,37,39,40,41,42)/p+1/t26-,29-,38?/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide?
(2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide has a molecular weight of 585.69 g/mol, XLogP of 4.11, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-N-[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 44589578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).