N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide

C23H34N2O5S — CID 54624379

IUPACN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C23H34N2O5S/c1-7-23(27)24(6)14-21-17(4)13-25(18(5)15-26)31(28,29)22-11-10-19(9-8-16(2)3)12-20(22)30-21/h10-12,16-18,21,26H,7,13-15H2,1-6H3/t17-,18+,21+/m1/s1
InChIKeyGSOMSHXQUSJMJM-LQWHRVPQSA-N
MW450.60 g/mol
LogP2.33
Rot. Bonds5

About N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide

N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide (PubChem CID 54624379) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
PubChem CID54624379
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC NameN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C23H34N2O5S/c1-7-23(27)24(6)14-21-17(4)13-25(18(5)15-26)31(28,29)22-11-10-19(9-8-16(2)3)12-20(22)30-21/h10-12,16-18,21,26H,7,13-15H2,1-6H3/t17-,18+,21+/m1/s1
InChIKeyGSOMSHXQUSJMJM-LQWHRVPQSA-N
XLogP2.33
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide with MolForge

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Related Compounds

N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54619881
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54629729
N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54629731
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54619621
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide
CID 54622492
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54630302
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54630303
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54623880
N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54627216
N-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54624180
1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea
CID 54630450
N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
CID 54629009

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide?
The IUPAC name of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide (CID 54624379) is N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide?
The canonical SMILES for N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide is CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide?
The InChIKey is GSOMSHXQUSJMJM-LQWHRVPQSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-7-23(27)24(6)14-21-17(4)13-25(18(5)15-26)31(28,29)22-11-10-19(9-8-16(2)3)12-20(22)30-21/h10-12,16-18,21,26H,7,13-15H2,1-6H3/t17-,18+,21+/m1/s1.
What are the key properties of N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide?
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide has a molecular weight of 450.60 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 54624379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).