cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C22H34N2O4 — CID 59718818

IUPACcis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)N[C@H]2CCCC[C@H]2C(=O)O)c1=O
InChIInChI=1S/C22H34N2O4/c1-4-7-13-24-19(10-5-2)15(6-3)14-17(21(24)26)20(25)23-18-12-9-8-11-16(18)22(27)28/h14,16,18H,4-13H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+/m1/s1
InChIKeyYWRKPEXLDUTWBS-AEFFLSMTSA-N
MW390.52 g/mol
LogP3.54
Rot. Bonds9

About cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 59718818) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID59718818
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namecis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)N[C@H]2CCCC[C@H]2C(=O)O)c1=O
InChIInChI=1S/C22H34N2O4/c1-4-7-13-24-19(10-5-2)15(6-3)14-17(21(24)26)20(25)23-18-12-9-8-11-16(18)22(27)28/h14,16,18H,4-13H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+/m1/s1
InChIKeyYWRKPEXLDUTWBS-AEFFLSMTSA-N
XLogP3.54
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 59718818) is cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CCCCn1c(CCC)c(CC)cc(C(=O)N[C@H]2CCCC[C@H]2C(=O)O)c1=O.
What is the InChIKey of cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is YWRKPEXLDUTWBS-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-4-7-13-24-19(10-5-2)15(6-3)14-17(21(24)26)20(25)23-18-12-9-8-11-16(18)22(27)28/h14,16,18H,4-13H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 390.52 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59718818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).