(2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide

C26H33NO4S — CID 159750521

IUPAC(2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide
SMILESCC(=O)C(CC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO)Cc1ccccc1
InChIInChI=1S/C26H33NO4S/c1-18(2)14-23(24(26(30)27-31)17-32-22-12-8-5-9-13-22)25(29)16-21(19(3)28)15-20-10-6-4-7-11-20/h4-13,18,21,23-24,31H,14-17H2,1-3H3,(H,27,30)/t21?,23-,24+/m1/s1
InChIKeyZSZUOMZGSKABHB-RSOKHERMSA-N
MW455.62 g/mol
LogP4.97
Rot. Bonds13

About (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide

(2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide (PubChem CID 159750521) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide.

Molecular Properties

Compound Name(2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide
PubChem CID159750521
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name(2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide
SMILESCC(=O)C(CC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO)Cc1ccccc1
InChIInChI=1S/C26H33NO4S/c1-18(2)14-23(24(26(30)27-31)17-32-22-12-8-5-9-13-22)25(29)16-21(19(3)28)15-20-10-6-4-7-11-20/h4-13,18,21,23-24,31H,14-17H2,1-3H3,(H,27,30)/t21?,23-,24+/m1/s1
InChIKeyZSZUOMZGSKABHB-RSOKHERMSA-N
XLogP4.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide
CID 142263237
3-benzyl-7-methyloctane-2,5-dione
CID 102193743
3-benzylhexane-2,5-dione
CID 58379257
(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide
CID 139671037
2-benzyl-N-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropanamide
CID 21224335
(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
CID 135764051
N-hydroxy-2-[[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-methylpropyl)amino]methyl]-3-phenylsulfanylpropanamide
CID 22723222
2-benzyl-4-methylpentanoic acid
CID 15416243
(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 67477139
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide
CID 91930897
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide?
The IUPAC name of (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide (CID 159750521) is (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide.
What is the SMILES notation for (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide?
The canonical SMILES for (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide is CC(=O)C(CC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO)Cc1ccccc1.
What is the InChIKey of (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide?
The InChIKey is ZSZUOMZGSKABHB-RSOKHERMSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-18(2)14-23(24(26(30)27-31)17-32-22-12-8-5-9-13-22)25(29)16-21(19(3)28)15-20-10-6-4-7-11-20/h4-13,18,21,23-24,31H,14-17H2,1-3H3,(H,27,30)/t21?,23-,24+/m1/s1.
What are the key properties of (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide?
(2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide has a molecular weight of 455.62 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide is sourced from PubChem (CID 159750521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).