[(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C36H44N2O6 — CID 6681803

IUPAC[(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)NCc1cccc(-c2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN4CCCCC4)O3)cc2)c1
InChIInChI=1S/C36H44N2O6/c1-24-33(22-38-18-5-4-6-19-38)43-36(44-34(24)30-12-10-27(23-39)11-13-30)31-16-14-29(15-17-31)32-9-7-8-28(20-32)21-37-35(41)25(2)42-26(3)40/h7-17,20,24-25,33-34,36,39H,4-6,18-19,21-23H2,1-3H3,(H,37,41)/t24-,25-,33+,34?,36+/m0/s1
InChIKeyPTPMLCORGLERQY-XBKJFFPLSA-N
MW600.76 g/mol
LogP5.69
Rot. Bonds10

About [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6681803) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
PubChem CID6681803
Molecular FormulaC36H44N2O6
Molecular Weight600.76 g/mol
Exact Mass600.32
IUPAC Name[(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)NCc1cccc(-c2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN4CCCCC4)O3)cc2)c1
InChIInChI=1S/C36H44N2O6/c1-24-33(22-38-18-5-4-6-19-38)43-36(44-34(24)30-12-10-27(23-39)11-13-30)31-16-14-29(15-17-31)32-9-7-8-28(20-32)21-37-35(41)25(2)42-26(3)40/h7-17,20,24-25,33-34,36,39H,4-6,18-19,21-23H2,1-3H3,(H,37,41)/t24-,25-,33+,34?,36+/m0/s1
InChIKeyPTPMLCORGLERQY-XBKJFFPLSA-N
XLogP5.69
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

[(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6687592
[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 4137838
[1-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3477238
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6687667
6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3606751
[(2S)-1-[[3-[3-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6692074
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5043802
[(2S)-1-[[3-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6683525
[(2S)-1-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6686788
[4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6688461
1-(1-adamantyl)-3-[[3-[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6682738
1-(1-adamantyl)-3-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6681820

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6681803) is [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)NCc1cccc(-c2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN4CCCCC4)O3)cc2)c1.
What is the InChIKey of [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
The InChIKey is PTPMLCORGLERQY-XBKJFFPLSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-24-33(22-38-18-5-4-6-19-38)43-36(44-34(24)30-12-10-27(23-39)11-13-30)31-16-14-29(15-17-31)32-9-7-8-28(20-32)21-37-35(41)25(2)42-26(3)40/h7-17,20,24-25,33-34,36,39H,4-6,18-19,21-23H2,1-3H3,(H,37,41)/t24-,25-,33+,34?,36+/m0/s1.
What are the key properties of [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 600.76 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6681803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).