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

C22H32N2O7S — CID 54622844

IUPACN-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C22H32N2O7S/c1-15-11-24(16(2)13-25)32(28,29)21-9-8-18(7-6-17(3)26)10-19(21)31-20(15)12-23(4)22(27)14-30-5/h8-10,15-17,20,25-26H,11-14H2,1-5H3/t15-,16+,17-,20-/m1/s1
InChIKeyCJXQIJZYSRPBFC-AXVVYFOYSA-N
MW468.57 g/mol
LogP0.29
Rot. Bonds6

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

N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide (PubChem CID 54622844) has the molecular formula C22H32N2O7S and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
PubChem CID54622844
Molecular FormulaC22H32N2O7S
Molecular Weight468.57 g/mol
Exact Mass468.19
IUPAC NameN-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C22H32N2O7S/c1-15-11-24(16(2)13-25)32(28,29)21-9-8-18(7-6-17(3)26)10-19(21)31-20(15)12-23(4)22(27)14-30-5/h8-10,15-17,20,25-26H,11-14H2,1-5H3/t15-,16+,17-,20-/m1/s1
InChIKeyCJXQIJZYSRPBFC-AXVVYFOYSA-N
XLogP0.29
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

N-[[(4S,5R)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54622841
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,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,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]-2-methoxy-N-methylacetamide
CID 54624557
N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54623175
2-cyclopropyl-N-[[(4R,5S)-8-[(3R)-3-hydroxybut-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-methylacetamide
CID 54623049
(2R)-4-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54629593
1-[[(4R,5R)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 54618334
1-[[(4S,5R)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 54618163
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
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)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54620206

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide (CID 54622844) is N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C[C@H]1Oc2cc(C#C[C@@H](C)O)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide?
The InChIKey is CJXQIJZYSRPBFC-AXVVYFOYSA-N. The full InChI is InChI=1S/C22H32N2O7S/c1-15-11-24(16(2)13-25)32(28,29)21-9-8-18(7-6-17(3)26)10-19(21)31-20(15)12-23(4)22(27)14-30-5/h8-10,15-17,20,25-26H,11-14H2,1-5H3/t15-,16+,17-,20-/m1/s1.
What are the key properties of N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide?
N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide has a molecular weight of 468.57 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 54622844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).