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

C24H34N2O6S — CID 54629299

IUPACN-[[(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
SMILESCOCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C24H34N2O6S/c1-17-14-26(18(2)16-27)33(29,30)23-11-10-19(7-6-12-31-4)13-21(23)32-22(17)15-25(3)24(28)20-8-5-9-20/h10-11,13,17-18,20,22,27H,5,8-9,12,14-16H2,1-4H3/t17-,18+,22-/m0/s1
InChIKeyDAEOJWQFFKVVLD-SVMVAKDDSA-N
MW478.61 g/mol
LogP1.71
Rot. Bonds6

About 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

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 (PubChem CID 54629299) has the molecular formula C24H34N2O6S and a molecular weight of 478.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID54629299
Molecular FormulaC24H34N2O6S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC NameN-[[(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
SMILESCOCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIInChI=1S/C24H34N2O6S/c1-17-14-26(18(2)16-27)33(29,30)23-11-10-19(7-6-12-31-4)13-21(23)32-22(17)15-25(3)24(28)20-8-5-9-20/h10-11,13,17-18,20,22,27H,5,8-9,12,14-16H2,1-4H3/t17-,18+,22-/m0/s1
InChIKeyDAEOJWQFFKVVLD-SVMVAKDDSA-N
XLogP1.71
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4S,5S)-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-methylacetamide
CID 54620965
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
1-[[(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]-1-methyl-3-propan-2-ylurea
CID 54623033
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-[[(4R,5S)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
CID 54629042
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-[[(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
N-[[(4S,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-methylcyclobutanecarboxamide
CID 54620594
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,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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O.
What is the InChIKey of 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?
The InChIKey is DAEOJWQFFKVVLD-SVMVAKDDSA-N. The full InChI is InChI=1S/C24H34N2O6S/c1-17-14-26(18(2)16-27)33(29,30)23-11-10-19(7-6-12-31-4)13-21(23)32-22(17)15-25(3)24(28)20-8-5-9-20/h10-11,13,17-18,20,22,27H,5,8-9,12,14-16H2,1-4H3/t17-,18+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.61 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54629299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).