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

C27H34N2O4S — CID 54624815

IUPAC(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-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(C#Cc3ccccc3)ccc2S1(=O)=O
InChIInChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(10-9-22-7-5-4-6-8-22)15-25(27)33-26(20)18-28(3)17-24-11-12-24/h4-8,13-15,20-21,24,26,30H,11-12,16-19H2,1-3H3/t20-,21+,26-/m0/s1
InChIKeyHPCDQEGXDGMIPU-UZINWLIJSA-N
MW482.65 g/mol
LogP3.20
Rot. Bonds6

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

(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 54624815) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is (2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
PubChem CID54624815
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-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(C#Cc3ccccc3)ccc2S1(=O)=O
InChIInChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(10-9-22-7-5-4-6-8-22)15-25(27)33-26(20)18-28(3)17-24-11-12-24/h4-8,13-15,20-21,24,26,30H,11-12,16-19H2,1-3H3/t20-,21+,26-/m0/s1
InChIKeyHPCDQEGXDGMIPU-UZINWLIJSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54627842
(2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54622581
(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)-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-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide
CID 54625661
(2S)-2-[(4S,5S)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54618246
(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54618159
4-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-2-methylbut-3-yn-2-ol
CID 54628672
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54619881
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54619621
(2S)-2-[(4R,5R)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54627950
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The IUPAC name of (2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 54624815) is (2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-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(C#Cc3ccccc3)ccc2S1(=O)=O.
What is the InChIKey of (2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
The InChIKey is HPCDQEGXDGMIPU-UZINWLIJSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(10-9-22-7-5-4-6-8-22)15-25(27)33-26(20)18-28(3)17-24-11-12-24/h4-8,13-15,20-21,24,26,30H,11-12,16-19H2,1-3H3/t20-,21+,26-/m0/s1.
What are the key properties of (2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?
(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 482.65 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 54624815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).