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

C23H35N3O6S — CID 54618334

IUPAC1-[[(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
SMILESCC(C)NC(=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/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18+,21+/m1/s1
InChIKeyVEFOSOMUCSIFLK-WIRSXHRWSA-N
MW481.62 g/mol
LogP1.24
Rot. Bonds5

About 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

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 (PubChem CID 54618334) has the molecular formula C23H35N3O6S and a molecular weight of 481.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID54618334
Molecular FormulaC23H35N3O6S
Molecular Weight481.62 g/mol
Exact Mass481.22
IUPAC Name1-[[(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
SMILESCC(C)NC(=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/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18+,21+/m1/s1
InChIKeyVEFOSOMUCSIFLK-WIRSXHRWSA-N
XLogP1.24
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[[(4R,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]-1-methyl-3-propan-2-ylurea
CID 54621797
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
1-[[(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]-1-methyl-3-propan-2-ylurea
CID 54622592
1-[[(4S,5S)-8-[2-(3-fluorophenyl)ethynyl]-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 54627425
(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
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
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
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
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-[(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
(2R)-4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54621135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=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 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?
The InChIKey is VEFOSOMUCSIFLK-WIRSXHRWSA-N. The full InChI is InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.62 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54618334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).