methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate

C28H38N2O4 — CID 69472036

IUPACmethyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate
SMILESCCCc1c(CC)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(=O)n1CC1CCCCC1
InChIInChI=1S/C28H38N2O4/c1-4-12-25-22(5-2)18-23(27(32)30(25)19-21-15-10-7-11-16-21)26(31)29-24(28(33)34-3)17-20-13-8-6-9-14-20/h6,8-9,13-14,18,21,24H,4-5,7,10-12,15-17,19H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyLGTHDKFEKNZKCC-DEOSSOPVSA-N
MW466.62 g/mol
LogP4.46
Rot. Bonds10

About methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 69472036) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID69472036
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Namemethyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate
SMILESCCCc1c(CC)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(=O)n1CC1CCCCC1
InChIInChI=1S/C28H38N2O4/c1-4-12-25-22(5-2)18-23(27(32)30(25)19-21-15-10-7-11-16-21)26(31)29-24(28(33)34-3)17-20-13-8-6-9-14-20/h6,8-9,13-14,18,21,24H,4-5,7,10-12,15-17,19H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyLGTHDKFEKNZKCC-DEOSSOPVSA-N
XLogP4.46
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-3-[4-(cyclohexylmethoxy)phenyl]-2-[[2-(2-phenylethyl)benzoyl]amino]propanoate
CID 70123177
methyl (2S)-2-[[1-cyclohexyl-5-(methylcarbamoyl)-4-oxopyridine-3-carbonyl]amino]-3-phenylpropanoate
CID 26359512
methyl (2S)-2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-phenylpropanoate
CID 38032325
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017205
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
N-benzyl-1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide
CID 23588032
methyl 2-[[2-[cyclohexyl(2-hydroxyethyl)amino]acetyl]amino]-3-phenylpropanoate
CID 78826843
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
CID 67520455
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 7326241

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate (CID 69472036) is methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate is CCCc1c(CC)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)c(=O)n1CC1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is LGTHDKFEKNZKCC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-4-12-25-22(5-2)18-23(27(32)30(25)19-21-15-10-7-11-16-21)26(31)29-24(28(33)34-3)17-20-13-8-6-9-14-20/h6,8-9,13-14,18,21,24H,4-5,7,10-12,15-17,19H2,1-3H3,(H,29,31)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 466.62 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 69472036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).