3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid

C36H48N2O4 — CID 59032736

IUPAC3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(C[C@H]2CC(C(CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C36H48N2O4/c1-3-18-38(36(41)42-25-28-14-12-26(2)13-15-28)32-16-19-37(20-17-32)24-31-22-30(23-33(31)29-10-5-4-6-11-29)34(35(39)40)21-27-8-7-9-27/h3-6,10-15,27,30-34H,1,7-9,16-25H2,2H3,(H,39,40)/t30?,31-,33-,34?/m1/s1
InChIKeyCJIXMLWQPKHSLS-RPOQBPDSSA-N
MW572.79 g/mol
LogP7.29
Rot. Bonds12

About 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid

3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid (PubChem CID 59032736) has the molecular formula C36H48N2O4 and a molecular weight of 572.79 g/mol. Its IUPAC name is 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
PubChem CID59032736
Molecular FormulaC36H48N2O4
Molecular Weight572.79 g/mol
Exact Mass572.36
IUPAC Name3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
SMILESC=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(C[C@H]2CC(C(CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C36H48N2O4/c1-3-18-38(36(41)42-25-28-14-12-26(2)13-15-28)32-16-19-37(20-17-32)24-31-22-30(23-33(31)29-10-5-4-6-11-29)34(35(39)40)21-27-8-7-9-27/h3-6,10-15,27,30-34H,1,7-9,16-25H2,2H3,(H,39,40)/t30?,31-,33-,34?/m1/s1
InChIKeyCJIXMLWQPKHSLS-RPOQBPDSSA-N
XLogP7.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032730
(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372797
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
2-[2-methylpropyl-[3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;dihydrochloride
CID 70157486
[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18345135
benzyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate;(3S)-1-(cyclohexylmethyl)-3-phenylpyrrolidine;formic acid
CID 142021447
benzyl N-ethyl-N-[1-[(2-phenyl-4-phenylmethoxycyclopentyl)methyl]piperidin-4-yl]carbamate;hydrochloride
CID 70156908
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid
CID 54519048
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid
CID 54458793
benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
CID 142033593
benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033194

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?
The IUPAC name of 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid (CID 59032736) is 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid is C=CCN(C(=O)OCc1ccc(C)cc1)C1CCN(C[C@H]2CC(C(CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?
The InChIKey is CJIXMLWQPKHSLS-RPOQBPDSSA-N. The full InChI is InChI=1S/C36H48N2O4/c1-3-18-38(36(41)42-25-28-14-12-26(2)13-15-28)32-16-19-37(20-17-32)24-31-22-30(23-33(31)29-10-5-4-6-11-29)34(35(39)40)21-27-8-7-9-27/h3-6,10-15,27,30-34H,1,7-9,16-25H2,2H3,(H,39,40)/t30?,31-,33-,34?/m1/s1.
What are the key properties of 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?
3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid has a molecular weight of 572.79 g/mol, XLogP of 7.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid is sourced from PubChem (CID 59032736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).