2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide

C27H36N2O7S — CID 133081769

IUPAC2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NCC(C)(C)C(N)=O)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H36N2O7S/c1-15-5-8-17(24-22(32)21(31)23(33)25(36-24)37-4)12-18(15)11-16-6-9-19(10-7-16)35-13-20(30)29-14-27(2,3)26(28)34/h5-10,12,21-25,31-33H,11,13-14H2,1-4H3,(H2,28,34)(H,29,30)/t21-,22?,23+,24+,25-/m1/s1
InChIKeyUDTYVRJVZFRFPF-HIASLCRASA-N
MW532.66 g/mol
LogP1.44
Rot. Bonds10

About 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide

2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide (PubChem CID 133081769) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide
PubChem CID133081769
Molecular FormulaC27H36N2O7S
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC Name2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NCC(C)(C)C(N)=O)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H36N2O7S/c1-15-5-8-17(24-22(32)21(31)23(33)25(36-24)37-4)12-18(15)11-16-6-9-19(10-7-16)35-13-20(30)29-14-27(2,3)26(28)34/h5-10,12,21-25,31-33H,11,13-14H2,1-4H3,(H2,28,34)(H,29,30)/t21-,22?,23+,24+,25-/m1/s1
InChIKeyUDTYVRJVZFRFPF-HIASLCRASA-N
XLogP1.44
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide with MolForge

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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
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
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, 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, 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
US9688710, 40 N-(1-hydroxy-2-methylpropan-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 133081771
US9688710, 42 N-(1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)-2-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)acetamide
CID 133081773

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide?
The IUPAC name of 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide (CID 133081769) is 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NCC(C)(C)C(N)=O)cc3)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide?
The InChIKey is UDTYVRJVZFRFPF-HIASLCRASA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-15-5-8-17(24-22(32)21(31)23(33)25(36-24)37-4)12-18(15)11-16-6-9-19(10-7-16)35-13-20(30)29-14-27(2,3)26(28)34/h5-10,12,21-25,31-33H,11,13-14H2,1-4H3,(H2,28,34)(H,29,30)/t21-,22?,23+,24+,25-/m1/s1.
What are the key properties of 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide?
2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide has a molecular weight of 532.66 g/mol, XLogP of 1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]acetyl]amino]propanamide is sourced from PubChem (CID 133081769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).