N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide

C26H35NO9S — CID 133081773

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NC(CO)(CO)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H35NO9S/c1-15-3-6-17(24-22(33)21(32)23(34)25(36-24)37-2)10-18(15)9-16-4-7-19(8-5-16)35-11-20(31)27-26(12-28,13-29)14-30/h3-8,10,21-25,28-30,32-34H,9,11-14H2,1-2H3,(H,27,31)/t21-,22-,23+,24+,25-/m1/s1
InChIKeyBJSIAGLWSSGFTE-WJGLBBAVSA-N
MW537.63 g/mol
LogP-0.36
Rot. Bonds11

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide (PubChem CID 133081773) has the molecular formula C26H35NO9S and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide
PubChem CID133081773
Molecular FormulaC26H35NO9S
Molecular Weight537.63 g/mol
Exact Mass537.20
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NC(CO)(CO)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H35NO9S/c1-15-3-6-17(24-22(33)21(32)23(34)25(36-24)37-2)10-18(15)9-16-4-7-19(8-5-16)35-11-20(31)27-26(12-28,13-29)14-30/h3-8,10,21-25,28-30,32-34H,9,11-14H2,1-2H3,(H,27,31)/t21-,22-,23+,24+,25-/m1/s1
InChIKeyBJSIAGLWSSGFTE-WJGLBBAVSA-N
XLogP-0.36
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 5-0.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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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
US9688710, 37 2-methyl-2-(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 76071231
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
(2S,3R,4R,5S,6R)-2-(3-(4-(3-((3-(dimethylamino)-2,2-dimethylpropyl)amino) propoxy)benzyl)-4-methylphenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 90183140
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, 34 2-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)acetic acid
CID 76071113
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
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, 14 2-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)-N-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)acetamide
CID 133081753
US9688710, 17 (S)-2-amino-6-(2-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)acetamido)hexanoic acid
CID 133081756
US9688710, 19 (E)-N-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)-5-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)pent-4-enamide
CID 133081758
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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide (CID 133081773) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NC(CO)(CO)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide?
The InChIKey is BJSIAGLWSSGFTE-WJGLBBAVSA-N. The full InChI is InChI=1S/C26H35NO9S/c1-15-3-6-17(24-22(33)21(32)23(34)25(36-24)37-2)10-18(15)9-16-4-7-19(8-5-16)35-11-20(31)27-26(12-28,13-29)14-30/h3-8,10,21-25,28-30,32-34H,9,11-14H2,1-2H3,(H,27,31)/t21-,22-,23+,24+,25-/m1/s1.
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide has a molecular weight of 537.63 g/mol, XLogP of -0.36, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetamide is sourced from PubChem (CID 133081773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).