(2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid

C20H28N2O6 — CID 69474872

IUPAC(2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid
SMILESCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(=O)n(CC2CCCCC2)c1C
InChIInChI=1S/C20H28N2O6/c1-12-10-15(18(25)21-16(20(27)28)8-9-17(23)24)19(26)22(13(12)2)11-14-6-4-3-5-7-14/h10,14,16H,3-9,11H2,1-2H3,(H,21,25)(H,23,24)(H,27,28)/t16-/m0/s1
InChIKeyGAXWBJOZOWBNFT-INIZCTEOSA-N
MW392.45 g/mol
LogP2.09
Rot. Bonds8

About (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid

(2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid (PubChem CID 69474872) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid
PubChem CID69474872
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid
SMILESCc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(=O)n(CC2CCCCC2)c1C
InChIInChI=1S/C20H28N2O6/c1-12-10-15(18(25)21-16(20(27)28)8-9-17(23)24)19(26)22(13(12)2)11-14-6-4-3-5-7-14/h10,14,16H,3-9,11H2,1-2H3,(H,21,25)(H,23,24)(H,27,28)/t16-/m0/s1
InChIKeyGAXWBJOZOWBNFT-INIZCTEOSA-N
XLogP2.09
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

1-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 69472195
N-benzyl-1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide
CID 23588032
(2S)-1-[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 69474147
(2S)-2-[(2-cycloheptylacetyl)amino]pentanedioic acid
CID 104928841
(2S)-2-[(1-butyl-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 69474590
2-(3-cyclohexylpropanoylamino)pentanedioic acid
CID 60708364
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-6-ethyl-5-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
CID 67520455
methyl (2S)-2-[[1-(cyclohexylmethyl)-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl]amino]-3-phenylpropanoate
CID 69472036
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]pentanedioic acid
CID 61152011
(2S)-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]pentanedioic acid
CID 63657379

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid (CID 69474872) is (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid is Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(=O)n(CC2CCCCC2)c1C.
What is the InChIKey of (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid?
The InChIKey is GAXWBJOZOWBNFT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-12-10-15(18(25)21-16(20(27)28)8-9-17(23)24)19(26)22(13(12)2)11-14-6-4-3-5-7-14/h10,14,16H,3-9,11H2,1-2H3,(H,21,25)(H,23,24)(H,27,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid?
(2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid has a molecular weight of 392.45 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 69474872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).