1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea

C27H38N2O7S — CID 90183119

IUPAC1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCNC(=O)NC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H38N2O7S/c1-16-5-8-18(24-22(32)21(31)23(33)25(36-24)37-4)14-19(16)13-17-6-9-20(10-7-17)35-12-11-28-26(34)29-27(2,3)15-30/h5-10,14,21-25,30-33H,11-13,15H2,1-4H3,(H2,28,29,34)/t21-,22-,23+,24+,25-/m1/s1
InChIKeyOAIJQCKUZDDRGW-WJGLBBAVSA-N
MW534.68 g/mol
LogP1.88
Rot. Bonds10

About 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea

1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea (PubChem CID 90183119) has the molecular formula C27H38N2O7S and a molecular weight of 534.68 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea
PubChem CID90183119
Molecular FormulaC27H38N2O7S
Molecular Weight534.68 g/mol
Exact Mass534.24
IUPAC Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCNC(=O)NC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H38N2O7S/c1-16-5-8-18(24-22(32)21(31)23(33)25(36-24)37-4)14-19(16)13-17-6-9-20(10-7-17)35-12-11-28-26(34)29-27(2,3)15-30/h5-10,14,21-25,30-33H,11-13,15H2,1-4H3,(H2,28,29,34)/t21-,22-,23+,24+,25-/m1/s1
InChIKeyOAIJQCKUZDDRGW-WJGLBBAVSA-N
XLogP1.88
TPSA140.51 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea?
The IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea (CID 90183119) is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea?
The canonical SMILES for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCNC(=O)NC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea?
The InChIKey is OAIJQCKUZDDRGW-WJGLBBAVSA-N. The full InChI is InChI=1S/C27H38N2O7S/c1-16-5-8-18(24-22(32)21(31)23(33)25(36-24)37-4)14-19(16)13-17-6-9-20(10-7-17)35-12-11-28-26(34)29-27(2,3)15-30/h5-10,14,21-25,30-33H,11-13,15H2,1-4H3,(H2,28,29,34)/t21-,22-,23+,24+,25-/m1/s1.
What are the key properties of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea?
1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea has a molecular weight of 534.68 g/mol, XLogP of 1.88, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]urea is sourced from PubChem (CID 90183119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).