[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C23H33N3O4 — CID 7252420

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1C
InChIInChI=1S/C23H33N3O4/c1-16-12-20(17(2)26(16)10-11-29-4)13-21(14-24)23(28)30-18(3)22(27)25-15-19-8-6-5-7-9-19/h12-13,18-19H,5-11,15H2,1-4H3,(H,25,27)/b21-13+/t18-/m0/s1
InChIKeyLDMGGGMPQBALCG-LANLRWRYSA-N
MW415.53 g/mol
LogP3.29
Rot. Bonds9

About [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7252420) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7252420
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1C
InChIInChI=1S/C23H33N3O4/c1-16-12-20(17(2)26(16)10-11-29-4)13-21(14-24)23(28)30-18(3)22(27)25-15-19-8-6-5-7-9-19/h12-13,18-19H,5-11,15H2,1-4H3,(H,25,27)/b21-13+/t18-/m0/s1
InChIKeyLDMGGGMPQBALCG-LANLRWRYSA-N
XLogP3.29
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] (Z)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55309847
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252406
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18777551
[(1R)-1-cyanoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769493
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949034
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949049
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55309917
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8558225
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 42978827
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4828987
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46623117
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252392

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7252420) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)c1C.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is LDMGGGMPQBALCG-LANLRWRYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16-12-20(17(2)26(16)10-11-29-4)13-21(14-24)23(28)30-18(3)22(27)25-15-19-8-6-5-7-9-19/h12-13,18-19H,5-11,15H2,1-4H3,(H,25,27)/b21-13+/t18-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 415.53 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7252420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).