[2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate

C22H27N3O7 — CID 30552903

IUPAC[2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate
SMILESCC(C)C[C@H](C(=O)OCC(=O)NC1CCCCC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H27N3O7/c1-13(2)11-17(22(29)32-12-18(26)23-14-7-4-3-5-8-14)24-20(27)15-9-6-10-16(25(30)31)19(15)21(24)28/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1
InChIKeyAQDPTWRSPUBLCN-QGZVFWFLSA-N
MW445.47 g/mol
LogP2.60
Rot. Bonds8

About [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate

[2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 30552903) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate
PubChem CID30552903
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate
SMILESCC(C)C[C@H](C(=O)OCC(=O)NC1CCCCC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H27N3O7/c1-13(2)11-17(22(29)32-12-18(26)23-14-7-4-3-5-8-14)24-20(27)15-9-6-10-16(25(30)31)19(15)21(24)28/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1
InChIKeyAQDPTWRSPUBLCN-QGZVFWFLSA-N
XLogP2.60
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4517473
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 25473450
[2-(cyclopentylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3434863
[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55925995
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
N-[2-(cyclohexylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 110285122
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 26536679
ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98290929
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408620
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate (CID 30552903) is [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate is CC(C)C[C@H](C(=O)OCC(=O)NC1CCCCC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate?
The InChIKey is AQDPTWRSPUBLCN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-13(2)11-17(22(29)32-12-18(26)23-14-7-4-3-5-8-14)24-20(27)15-9-6-10-16(25(30)31)19(15)21(24)28/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3,(H,23,26)/t17-/m1/s1.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate?
[2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 445.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] (2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 30552903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).