N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide

C27H37NO7S — CID 133081771

IUPACN-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)CO)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H37NO7S/c1-16-6-9-19(26-24(32)23(31)25(33)27(35-26)36-3)14-20(16)13-18-7-10-21(11-8-18)34-12-4-5-22(30)28-17(2)15-29/h6-11,14,17,23-27,29,31-33H,4-5,12-13,15H2,1-3H3,(H,28,30)/t17?,23-,24?,25+,26+,27-/m1/s1
InChIKeyQRWDOVPVFNKGMI-YGDYPATBSA-N
MW519.66 g/mol
LogP2.08
Rot. Bonds11

About N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide

N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide (PubChem CID 133081771) has the molecular formula C27H37NO7S and a molecular weight of 519.66 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
PubChem CID133081771
Molecular FormulaC27H37NO7S
Molecular Weight519.66 g/mol
Exact Mass519.23
IUPAC NameN-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)CO)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H37NO7S/c1-16-6-9-19(26-24(32)23(31)25(33)27(35-26)36-3)14-20(16)13-18-7-10-21(11-8-18)34-12-4-5-22(30)28-17(2)15-29/h6-11,14,17,23-27,29,31-33H,4-5,12-13,15H2,1-3H3,(H,28,30)/t17?,23-,24?,25+,26+,27-/m1/s1
InChIKeyQRWDOVPVFNKGMI-YGDYPATBSA-N
XLogP2.08
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide (CID 133081771) is N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)CO)cc3)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?
The InChIKey is QRWDOVPVFNKGMI-YGDYPATBSA-N. The full InChI is InChI=1S/C27H37NO7S/c1-16-6-9-19(26-24(32)23(31)25(33)27(35-26)36-3)14-20(16)13-18-7-10-21(11-8-18)34-12-4-5-22(30)28-17(2)15-29/h6-11,14,17,23-27,29,31-33H,4-5,12-13,15H2,1-3H3,(H,28,30)/t17?,23-,24?,25+,26+,27-/m1/s1.
What are the key properties of N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide?
N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide has a molecular weight of 519.66 g/mol, XLogP of 2.08, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide is sourced from PubChem (CID 133081771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).