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

C24H35N3O5S — CID 54628366

IUPACN-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CC1
InChIInChI=1S/C24H35N3O5S/c1-17-14-27(18(2)16-28)33(30,31)23-11-8-19(7-6-12-25(3)4)13-21(23)32-22(17)15-26(5)24(29)20-9-10-20/h8,11,13,17-18,20,22,28H,9-10,12,14-16H2,1-5H3/t17-,18+,22-/m1/s1
InChIKeyGRDSFRVDCUTAPS-KGVIQGDOSA-N
MW477.63 g/mol
LogP1.24
Rot. Bonds6

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

N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide (PubChem CID 54628366) has the molecular formula C24H35N3O5S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
PubChem CID54628366
Molecular FormulaC24H35N3O5S
Molecular Weight477.63 g/mol
Exact Mass477.23
IUPAC NameN-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CC1
InChIInChI=1S/C24H35N3O5S/c1-17-14-27(18(2)16-28)33(30,31)23-11-8-19(7-6-12-25(3)4)13-21(23)32-22(17)15-26(5)24(29)20-9-10-20/h8,11,13,17-18,20,22,28H,9-10,12,14-16H2,1-5H3/t17-,18+,22-/m1/s1
InChIKeyGRDSFRVDCUTAPS-KGVIQGDOSA-N
XLogP1.24
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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-methylcyclopropanecarboxamide
CID 54621765
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
(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626633
(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626636
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide
CID 54629086
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
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-methylcyclopropanecarboxamide
CID 54628706
N-[[(4R,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628800
N-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628703
N-[[(4S,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-methylcyclobutanecarboxamide
CID 54629299
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyloxane-4-carboxamide
CID 54629706
N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyloxane-4-carboxamide
CID 54629708

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide (CID 54628366) is N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CC1.
What is the InChIKey of N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide?
The InChIKey is GRDSFRVDCUTAPS-KGVIQGDOSA-N. The full InChI is InChI=1S/C24H35N3O5S/c1-17-14-27(18(2)16-28)33(30,31)23-11-8-19(7-6-12-25(3)4)13-21(23)32-22(17)15-26(5)24(29)20-9-10-20/h8,11,13,17-18,20,22,28H,9-10,12,14-16H2,1-5H3/t17-,18+,22-/m1/s1.
What are the key properties of N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide?
N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide has a molecular weight of 477.63 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 54628366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).