(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

C30H46N2O5S — CID 90183140

IUPAC(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNCC(C)(C)CN(C)C)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H46N2O5S/c1-20-8-11-22(28-26(34)25(33)27(35)29(37-28)38-6)17-23(20)16-21-9-12-24(13-10-21)36-15-7-14-31-18-30(2,3)19-32(4)5/h8-13,17,25-29,31,33-35H,7,14-16,18-19H2,1-6H3/t25-,26?,27+,28+,29-/m1/s1
InChIKeyYOBIVMOWMUQIMX-GUMIOLBMSA-N
MW546.77 g/mol
LogP3.38
Rot. Bonds13

About (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 90183140) has the molecular formula C30H46N2O5S and a molecular weight of 546.77 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID90183140
Molecular FormulaC30H46N2O5S
Molecular Weight546.77 g/mol
Exact Mass546.31
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNCC(C)(C)CN(C)C)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H46N2O5S/c1-20-8-11-22(28-26(34)25(33)27(35)29(37-28)38-6)17-23(20)16-21-9-12-24(13-10-21)36-15-7-14-31-18-30(2,3)19-32(4)5/h8-13,17,25-29,31,33-35H,7,14-16,18-19H2,1-6H3/t25-,26?,27+,28+,29-/m1/s1
InChIKeyYOBIVMOWMUQIMX-GUMIOLBMSA-N
XLogP3.38
TPSA94.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.77
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9688710, 135 (3R,4R,5S,6R)-2-(3-(4-(3-((1-hydroxy-2-methylpropan-2-yl)amino)propoxy)benzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 74538678
(2S,3R,4R,5S,6R)-2-(3-(4-(2,3-dihydroxypropoxy)benzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 90177831
US9688710, 149 1-(1-hydroxy-2-methylpropan-2-yl)-3-(2-(4-(2-methyl-5-((3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)ethyl)urea
CID 90183119
US9688710, 45 N-(2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)butanamide
CID 90183231
2,2-dimethyl-3-((3-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)propyl)-amino)propanamide
CID 76070898
US9688710, 33 N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)butanamide
CID 76071232
1-(2-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)ethyl)guanidine
CID 90183232
US9688710, 157 N-(2-methyl-1-((1-methylpiperidin-4-yl)amino)-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)butanamide
CID 117642061
US9688710, 70 4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)butanamide
CID 117642087
US9688710, 10 (2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 133081752
US9688710, 38 2,2-dimethyl-3-(2-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)acetamido)propanamide
CID 133081769
US9688710, 39 N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)butanamide
CID 133081770

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 90183140) is (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNCC(C)(C)CN(C)C)cc3)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is YOBIVMOWMUQIMX-GUMIOLBMSA-N. The full InChI is InChI=1S/C30H46N2O5S/c1-20-8-11-22(28-26(34)25(33)27(35)29(37-28)38-6)17-23(20)16-21-9-12-24(13-10-21)36-15-7-14-31-18-30(2,3)19-32(4)5/h8-13,17,25-29,31,33-35H,7,14-16,18-19H2,1-6H3/t25-,26?,27+,28+,29-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 546.77 g/mol, XLogP of 3.38, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 90183140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).