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

C25H38N2O4S — CID 54628988

IUPAC(2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-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)CC2CC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O
InChIInChI=1S/C25H38N2O4S/c1-18-14-27(19(2)17-28)32(29,30)25-12-11-22(21-7-5-4-6-8-21)13-23(25)31-24(18)16-26(3)15-20-9-10-20/h7,11-13,18-20,24,28H,4-6,8-10,14-17H2,1-3H3/t18-,19+,24-/m0/s1
InChIKeyJGNQIWALOVNPJK-GLDPYIMESA-N
MW462.66 g/mol
LogP3.75
Rot. Bonds7

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

(2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54628988) has the molecular formula C25H38N2O4S and a molecular weight of 462.66 g/mol. Its IUPAC name is (2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-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-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54628988
Molecular FormulaC25H38N2O4S
Molecular Weight462.66 g/mol
Exact Mass462.26
IUPAC Name(2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-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)CC2CC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O
InChIInChI=1S/C25H38N2O4S/c1-18-14-27(19(2)17-28)32(29,30)25-12-11-22(21-7-5-4-6-8-21)13-23(25)31-24(18)16-26(3)15-20-9-10-20/h7,11-13,18-20,24,28H,4-6,8-10,14-17H2,1-3H3/t18-,19+,24-/m0/s1
InChIKeyJGNQIWALOVNPJK-GLDPYIMESA-N
XLogP3.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide
CID 54629224
N-[[(4R,5S)-8-(cyclohexen-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54628996
(2S)-2-[(4R,5S)-5-[[benzyl(methyl)amino]methyl]-8-(cyclopenten-1-yl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54621690
(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
(2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54623896
(2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54620219
(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
N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
CID 54629122
N-[[(4R,5R)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54625138
3-[[[(4S,5S)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid
CID 54618852
N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54622447
N-[[(4S,5R)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54626198

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-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-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54628988) is (2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-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-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-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-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-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)CC2CC2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O.
What is the InChIKey of (2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is JGNQIWALOVNPJK-GLDPYIMESA-N. The full InChI is InChI=1S/C25H38N2O4S/c1-18-14-27(19(2)17-28)32(29,30)25-12-11-22(21-7-5-4-6-8-21)13-23(25)31-24(18)16-26(3)15-20-9-10-20/h7,11-13,18-20,24,28H,4-6,8-10,14-17H2,1-3H3/t18-,19+,24-/m0/s1.
What are the key properties of (2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 462.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54628988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).