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

C28H33BrN2O5S — CID 46903706

IUPAC(2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C28H33BrN2O5S/c1-20-16-31(21(2)19-32)37(33,34)28-14-11-23(29)15-26(28)36-27(20)18-30(3)17-22-9-12-25(13-10-22)35-24-7-5-4-6-8-24/h4-15,20-21,27,32H,16-19H2,1-3H3/t20-,21+,27+/m0/s1
InChIKeyPBMKPKLGLMSGEU-FYQCMVGJSA-N
MW589.55 g/mol
LogP5.14
Rot. Bonds8

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

(2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 46903706) has the molecular formula C28H33BrN2O5S and a molecular weight of 589.55 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]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,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID46903706
Molecular FormulaC28H33BrN2O5S
Molecular Weight589.55 g/mol
Exact Mass588.13
IUPAC Name(2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C28H33BrN2O5S/c1-20-16-31(21(2)19-32)37(33,34)28-14-11-23(29)15-26(28)36-27(20)18-30(3)17-22-9-12-25(13-10-22)35-24-7-5-4-6-8-24/h4-15,20-21,27,32H,16-19H2,1-3H3/t20-,21+,27+/m0/s1
InChIKeyPBMKPKLGLMSGEU-FYQCMVGJSA-N
XLogP5.14
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]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,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 46903706) is (2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]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,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]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,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of (2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is PBMKPKLGLMSGEU-FYQCMVGJSA-N. The full InChI is InChI=1S/C28H33BrN2O5S/c1-20-16-31(21(2)19-32)37(33,34)28-14-11-23(29)15-26(28)36-27(20)18-30(3)17-22-9-12-25(13-10-22)35-24-7-5-4-6-8-24/h4-15,20-21,27,32H,16-19H2,1-3H3/t20-,21+,27+/m0/s1.
What are the key properties of (2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 589.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S)-8-bromo-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 46903706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).