6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C20H26N2O4S — CID 119174714

IUPAC6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C20H26N2O4S/c1-27-12-7-16(21-17(23)14-5-3-2-4-6-14)18(24)22-10-8-20(9-11-22)13-15(20)19(25)26/h2-6,15-16H,7-13H2,1H3,(H,21,23)(H,25,26)
InChIKeyVHNAPSBGYBXYBR-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.25
Rot. Bonds7

About 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174714) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174714
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C20H26N2O4S/c1-27-12-7-16(21-17(23)14-5-3-2-4-6-14)18(24)22-10-8-20(9-11-22)13-15(20)19(25)26/h2-6,15-16H,7-13H2,1H3,(H,21,23)(H,25,26)
InChIKeyVHNAPSBGYBXYBR-UHFFFAOYSA-N
XLogP2.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51926685
N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226245
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119373540
N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 60552877
N-[1-(3,5-dimethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55341849
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 120808674
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119517457

Frequently Asked Questions

What is the IUPAC name of 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174714) is 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is CSCCC(NC(=O)c1ccccc1)C(=O)N1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is VHNAPSBGYBXYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-27-12-7-16(21-17(23)14-5-3-2-4-6-14)18(24)22-10-8-20(9-11-22)13-15(20)19(25)26/h2-6,15-16H,7-13H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 390.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).