(2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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

C27H34N4O5S — CID 46903531

IUPAC(2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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
SMILESCOc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1
InChIInChI=1S/C27H34N4O5S/c1-19-14-31(20(2)17-32)37(33,34)27-9-8-23(22-6-5-7-24(10-22)35-4)11-25(27)36-26(19)16-30(3)15-21-12-28-18-29-13-21/h5-13,18-20,26,32H,14-17H2,1-4H3/t19-,20+,26-/m0/s1
InChIKeyMEAWCKNWCJEHCM-UNVFRBQDSA-N
MW526.66 g/mol
LogP3.05
Rot. Bonds8

About (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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

(2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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 (PubChem CID 46903531) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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.

Molecular Properties

Compound Name(2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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
PubChem CID46903531
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name(2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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
SMILESCOc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1
InChIInChI=1S/C27H34N4O5S/c1-19-14-31(20(2)17-32)37(33,34)27-9-8-23(22-6-5-7-24(10-22)35-4)11-25(27)36-26(19)16-30(3)15-21-12-28-18-29-13-21/h5-13,18-20,26,32H,14-17H2,1-4H3/t19-,20+,26-/m0/s1
InChIKeyMEAWCKNWCJEHCM-UNVFRBQDSA-N
XLogP3.05
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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 with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4R,5R)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619196
(2S)-2-[(4S,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54619749
(2S)-2-[(4R,5R)-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629469
(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625040
(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-3-yl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628318
(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
(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
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54626863
(2R)-2-[(4R,5R)-8-(cyclohexen-1-yl)-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 54629281
(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-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 54627675
(2R)-2-[(4S,5S)-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54625687
(2R)-2-[(4S,5S)-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620367

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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?
The IUPAC name of (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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 46903531) is (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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.
What is the SMILES notation for (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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?
The canonical SMILES for (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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 is COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cncnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1.
What is the InChIKey of (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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?
The InChIKey is MEAWCKNWCJEHCM-UNVFRBQDSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-19-14-31(20(2)17-32)37(33,34)27-9-8-23(22-6-5-7-24(10-22)35-4)11-25(27)36-26(19)16-30(3)15-21-12-28-18-29-13-21/h5-13,18-20,26,32H,14-17H2,1-4H3/t19-,20+,26-/m0/s1.
What are the key properties of (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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?
(2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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 has a molecular weight of 526.66 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-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 is sourced from PubChem (CID 46903531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).