2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid

C31H41N3O5 — CID 54519048

IUPAC2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(CCC(C)(C(=O)N(C)CC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C31H41N3O5/c1-5-18-34(30(38)39-23-25-13-11-24(2)12-14-25)27-15-19-33(20-16-27)21-17-31(3,26-9-7-6-8-10-26)29(37)32(4)22-28(35)36/h5-14,27H,1,15-23H2,2-4H3,(H,35,36)
InChIKeyLGYLTPBUBAACIL-UHFFFAOYSA-N
MW535.69 g/mol
LogP4.48
Rot. Bonds12

About 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid

2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid (PubChem CID 54519048) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid
PubChem CID54519048
Molecular FormulaC31H41N3O5
Molecular Weight535.69 g/mol
Exact Mass535.30
IUPAC Name2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(CCC(C)(C(=O)N(C)CC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C31H41N3O5/c1-5-18-34(30(38)39-23-25-13-11-24(2)12-14-25)27-15-19-33(20-16-27)21-17-31(3,26-9-7-6-8-10-26)29(37)32(4)22-28(35)36/h5-14,27H,1,15-23H2,2-4H3,(H,35,36)
InChIKeyLGYLTPBUBAACIL-UHFFFAOYSA-N
XLogP4.48
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid
CID 54458793
(4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 54287098
(4-iodophenyl)methyl N-[1-(6-iodo-3-methyl-3-phenylhexyl)piperidin-4-yl]-N-prop-2-enylcarbamate
CID 163730201
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
CID 22894051
(4-nitrophenyl)methyl N-[1-[(E)-3-methyl-3-phenylhept-5-enyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894027
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894066
(4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 89231015
3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032736
benzyl N-[1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 57029005
2-phenylethyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate
CID 142021465
benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid
CID 142021447
benzyl N-[4-(6-morpholin-4-ylhexoxy)cyclohexyl]-N-prop-2-enylcarbamate
CID 69198204

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid (CID 54519048) is 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid is C=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(CCC(C)(C(=O)N(C)CC(=O)O)c2ccccc2)CC1.
What is the InChIKey of 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid?
The InChIKey is LGYLTPBUBAACIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-5-18-34(30(38)39-23-25-13-11-24(2)12-14-25)27-15-19-33(20-16-27)21-17-31(3,26-9-7-6-8-10-26)29(37)32(4)22-28(35)36/h5-14,27H,1,15-23H2,2-4H3,(H,35,36).
What are the key properties of 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid?
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid has a molecular weight of 535.69 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid is sourced from PubChem (CID 54519048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).