propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate

C25H30N4O6 — CID 55440151

IUPACpropan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H30N4O6/c1-17(2)35-23(30)16-21(20-10-6-7-11-22(20)29(33)34)27-24(31)18-12-14-28(15-13-18)25(32)26-19-8-4-3-5-9-19/h3-11,17-18,21H,12-16H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyCLJSZWMZULKMAS-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.04
Rot. Bonds8

About propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate

propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate (PubChem CID 55440151) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
PubChem CID55440151
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Namepropan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H30N4O6/c1-17(2)35-23(30)16-21(20-10-6-7-11-22(20)29(33)34)27-24(31)18-12-14-28(15-13-18)25(32)26-19-8-4-3-5-9-19/h3-11,17-18,21H,12-16H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyCLJSZWMZULKMAS-UHFFFAOYSA-N
XLogP4.04
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 119695105
propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate
CID 46547110
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
methyl 3-(4-methylphenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
CID 47013814
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55649560
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55598475
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122009042
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
4-N-(1-naphthalen-1-ylethyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 42907490

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate (CID 55440151) is propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate is CC(C)OC(=O)CC(NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate?
The InChIKey is CLJSZWMZULKMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-17(2)35-23(30)16-21(20-10-6-7-11-22(20)29(33)34)27-24(31)18-12-14-28(15-13-18)25(32)26-19-8-4-3-5-9-19/h3-11,17-18,21H,12-16H2,1-2H3,(H,26,32)(H,27,31).
What are the key properties of propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate?
propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate has a molecular weight of 482.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 55440151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).