5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid

C30H39N3O6 — CID 22894051

IUPAC5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(CCCC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C30H39N3O6/c1-3-19-32(29(36)39-23-24-11-13-27(14-12-24)33(37)38)26-15-20-31(21-16-26)22-18-30(2,17-7-10-28(34)35)25-8-5-4-6-9-25/h3-6,8-9,11-14,26H,1,7,10,15-23H2,2H3,(H,34,35)
InChIKeyDXNCLDHKHHYFEM-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.79
Rot. Bonds14

About 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid

5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid (PubChem CID 22894051) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid.

Molecular Properties

Compound Name5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
PubChem CID22894051
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Name5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(CCCC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C30H39N3O6/c1-3-19-32(29(36)39-23-24-11-13-27(14-12-24)33(37)38)26-15-20-31(21-16-26)22-18-30(2,17-7-10-28(34)35)25-8-5-4-6-9-25/h3-6,8-9,11-14,26H,1,7,10,15-23H2,2H3,(H,34,35)
InChIKeyDXNCLDHKHHYFEM-UHFFFAOYSA-N
XLogP5.79
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-[1-[(E)-3-methyl-3-phenylhept-5-enyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894027
(4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 89231015
(4-iodophenyl)methyl N-[1-(6-iodo-3-methyl-3-phenylhexyl)piperidin-4-yl]-N-prop-2-enylcarbamate
CID 163730201
(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
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutyl]amino]propanoic acid
CID 54458793
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid
CID 54519048
(4-methylphenyl)methyl N-[1-[4-[butoxysulfinyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 54287098
3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid
CID 142033721
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate;hydrochloride
CID 70153236
(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
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-(3-fluorophenyl)-3-methylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894066

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid?
The IUPAC name of 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid (CID 22894051) is 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid.
What is the SMILES notation for 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid?
The canonical SMILES for 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(CCCC(=O)O)c2ccccc2)CC1.
What is the InChIKey of 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid?
The InChIKey is DXNCLDHKHHYFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-3-19-32(29(36)39-23-24-11-13-27(14-12-24)33(37)38)26-15-20-31(21-16-26)22-18-30(2,17-7-10-28(34)35)25-8-5-4-6-9-25/h3-6,8-9,11-14,26H,1,7,10,15-23H2,2H3,(H,34,35).
What are the key properties of 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid?
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid has a molecular weight of 537.66 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid is sourced from PubChem (CID 22894051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).