[(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium

C28H38NO4+ — CID 143055090

IUPAC[(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium
SMILESCCC(C)([OH2+])/C=C/c1ccc(C(CC)(CC)c2ccc(C(=O)NCC(=O)O)c(C)c2)cc1C
InChIInChI=1S/C28H37NO4/c1-7-27(6,33)15-14-21-10-11-22(16-19(21)4)28(8-2,9-3)23-12-13-24(20(5)17-23)26(32)29-18-25(30)31/h10-17,33H,7-9,18H2,1-6H3,(H,29,32)(H,30,31)/p+1/b15-14+
InChIKeyOQOKOJGLWMAXSM-CCEZHUSRSA-O
MW452.62 g/mol
LogP5.13
Rot. Bonds10

About [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium

[(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium (PubChem CID 143055090) has the molecular formula C28H38NO4+ and a molecular weight of 452.62 g/mol. Its IUPAC name is [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium.

Molecular Properties

Compound Name[(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium
PubChem CID143055090
Molecular FormulaC28H38NO4+
Molecular Weight452.62 g/mol
Exact Mass452.28
IUPAC Name[(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium
SMILESCCC(C)([OH2+])/C=C/c1ccc(C(CC)(CC)c2ccc(C(=O)NCC(=O)O)c(C)c2)cc1C
InChIInChI=1S/C28H37NO4/c1-7-27(6,33)15-14-21-10-11-22(16-19(21)4)28(8-2,9-3)23-12-13-24(20(5)17-23)26(32)29-18-25(30)31/h10-17,33H,7-9,18H2,1-6H3,(H,29,32)(H,30,31)/p+1/b15-14+
InChIKeyOQOKOJGLWMAXSM-CCEZHUSRSA-O
XLogP5.13
TPSA89.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]propanoic acid
CID 10323976
2-[[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 11408642
2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
CID 142923443
2-[[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 11294162
1-[(E)-3,3-dimethylpent-1-enyl]-4-[1-(3,4-dimethylphenyl)-1-ethylpropyl]-2-methylbenzene
CID 143107132
ethane;2-[[4-[3-[4-[(E)-3-hydroxy-3,4,4-trimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
CID 142901683
4-[3-[4-(3-hydroxy-3-methylbut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 69334425
2-[[4-[3-[5-(3-hydroxy-4,4-dimethylpentyl)-4-methylthiophen-2-yl]pentan-3-yl]-2-methylbenzoyl]amino]acetic acid
CID 10344800
4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide
CID 142901597
3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoic acid
CID 57452648
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
3-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]propanoic acid
CID 76545211

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium?
The IUPAC name of [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium (CID 143055090) is [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium.
What is the SMILES notation for [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium?
The canonical SMILES for [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium is CCC(C)([OH2+])/C=C/c1ccc(C(CC)(CC)c2ccc(C(=O)NCC(=O)O)c(C)c2)cc1C.
What is the InChIKey of [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium?
The InChIKey is OQOKOJGLWMAXSM-CCEZHUSRSA-O. The full InChI is InChI=1S/C28H37NO4/c1-7-27(6,33)15-14-21-10-11-22(16-19(21)4)28(8-2,9-3)23-12-13-24(20(5)17-23)26(32)29-18-25(30)31/h10-17,33H,7-9,18H2,1-6H3,(H,29,32)(H,30,31)/p+1/b15-14+.
What are the key properties of [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium?
[(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium has a molecular weight of 452.62 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[3-[4-(carboxymethylcarbamoyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-methylpent-1-en-3-yl]oxidanium is sourced from PubChem (CID 143055090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).