(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C27H34N2O4S — CID 54625696

IUPAC(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(12-11-22-9-10-22)15-25(27)33-26(20)18-28(3)17-24-7-5-4-6-8-24/h4-8,13-15,20-22,26,30H,9-10,16-19H2,1-3H3/t20-,21+,26+/m1/s1
InChIKeyIKKPAINHCJPYFK-SWYRRKHMSA-N
MW482.65 g/mol
LogP3.35
Rot. Bonds6

About (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54625696) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54625696
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(12-11-22-9-10-22)15-25(27)33-26(20)18-28(3)17-24-7-5-4-6-8-24/h4-8,13-15,20-22,26,30H,9-10,16-19H2,1-3H3/t20-,21+,26+/m1/s1
InChIKeyIKKPAINHCJPYFK-SWYRRKHMSA-N
XLogP3.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-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 54620223
2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 90092717
(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623556
(2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54630955
(2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621432
(2R)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54627861
(2R)-2-[(4R,5S)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621320
(2R)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626052
(2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54618465
(2R)-2-[(4S,5R)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-2-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54626971
(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621212
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54625696) is (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is IKKPAINHCJPYFK-SWYRRKHMSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(12-11-22-9-10-22)15-25(27)33-26(20)18-28(3)17-24-7-5-4-6-8-24/h4-8,13-15,20-22,26,30H,9-10,16-19H2,1-3H3/t20-,21+,26+/m1/s1.
What are the key properties of (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 482.65 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R,5R)-5-[[benzyl(methyl)amino]methyl]-8-(2-cyclopropylethynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54625696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).