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

C32H45N3O4 — CID 54458793

IUPAC2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(CCC(C)(CN(C)C(C)C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C32H45N3O4/c1-6-19-35(31(38)39-23-27-14-12-25(2)13-15-27)29-16-20-34(21-17-29)22-18-32(4,28-10-8-7-9-11-28)24-33(5)26(3)30(36)37/h6-15,26,29H,1,16-24H2,2-5H3,(H,36,37)
InChIKeyONALECKLSMOJGB-UHFFFAOYSA-N
MW535.73 g/mol
LogP5.34
Rot. Bonds13

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

2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid (PubChem CID 54458793) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid
PubChem CID54458793
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Name2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(CCC(C)(CN(C)C(C)C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C32H45N3O4/c1-6-19-35(31(38)39-23-27-14-12-25(2)13-15-27)29-16-20-34(21-17-29)22-18-32(4,28-10-8-7-9-11-28)24-33(5)26(3)30(36)37/h6-15,26,29H,1,16-24H2,2-5H3,(H,36,37)
InChIKeyONALECKLSMOJGB-UHFFFAOYSA-N
XLogP5.34
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.34
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

(4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 54287098
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid
CID 54519048
(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
(4-nitrophenyl)methyl N-[8-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-prop-2-enylcarbamate
CID 90323132
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
3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid
CID 142033721
2-phenylethyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate
CID 142021465

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-phenylbutyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid (CID 54458793) is 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid is C=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(CCC(C)(CN(C)C(C)C(=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-phenylbutyl]amino]propanoic acid?
The InChIKey is ONALECKLSMOJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-6-19-35(31(38)39-23-27-14-12-25(2)13-15-27)29-16-20-34(21-17-29)22-18-32(4,28-10-8-7-9-11-28)24-33(5)26(3)30(36)37/h6-15,26,29H,1,16-24H2,2-5H3,(H,36,37).
What are the key properties of 2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid?
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid has a molecular weight of 535.73 g/mol, XLogP of 5.34, 13 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-phenylbutyl]amino]propanoic acid is sourced from PubChem (CID 54458793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).