2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid

C29H34N2O6S — CID 54630435

IUPAC2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C29H34N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-14-13-23(22-9-5-4-6-10-22)15-26(28)37-27(20)18-30(3)17-24-11-7-8-12-25(24)29(33)34/h4-15,20-21,27,32H,16-19H2,1-3H3,(H,33,34)/t20-,21-,27+/m0/s1
InChIKeyYVGUEXRHBIVXOZ-NOMHHCBYSA-N
MW538.67 g/mol
LogP3.95
Rot. Bonds8

About 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid

2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 54630435) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
PubChem CID54630435
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C29H34N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-14-13-23(22-9-5-4-6-10-22)15-26(28)37-27(20)18-30(3)17-24-11-7-8-12-25(24)29(33)34/h4-15,20-21,27,32H,16-19H2,1-3H3,(H,33,34)/t20-,21-,27+/m0/s1
InChIKeyYVGUEXRHBIVXOZ-NOMHHCBYSA-N
XLogP3.95
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid with MolForge

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Related Compounds

(2S)-2-[(4S,5S)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628139
(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619376
(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628571
(2S)-2-[(4S,5R)-8-(4-methoxyphenyl)-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 73456650
2-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54628335
(2S)-2-[(4S,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621069
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide
CID 54625443
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54629352
(2R)-4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]but-3-yn-2-ol
CID 54618982
(2S)-2-[(4R,5S)-8-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628277
(2R)-2-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54631168
(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629847

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid (CID 54630435) is 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid?
The InChIKey is YVGUEXRHBIVXOZ-NOMHHCBYSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-14-13-23(22-9-5-4-6-10-22)15-26(28)37-27(20)18-30(3)17-24-11-7-8-12-25(24)29(33)34/h4-15,20-21,27,32H,16-19H2,1-3H3,(H,33,34)/t20-,21-,27+/m0/s1.
What are the key properties of 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid?
2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 538.67 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 54630435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).