[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C44H48N2O6 — CID 4622373

IUPAC[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)NCc1cccc(-c2cccc(C3OC(CN(C)C(C)c4ccc5ccccc5c4)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C44H48N2O6/c1-28-41(26-46(5)29(2)36-21-20-34-11-6-7-12-38(34)23-36)51-44(52-42(28)35-18-16-32(27-47)17-19-35)40-15-9-14-39(24-40)37-13-8-10-33(22-37)25-45-43(49)30(3)50-31(4)48/h6-24,28-30,41-42,44,47H,25-27H2,1-5H3,(H,45,49)
InChIKeyCZIZAULWQUDRCV-UHFFFAOYSA-N
MW700.88 g/mol
LogP8.05
Rot. Bonds12

About [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 4622373) has the molecular formula C44H48N2O6 and a molecular weight of 700.88 g/mol. Its IUPAC name is [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
PubChem CID4622373
Molecular FormulaC44H48N2O6
Molecular Weight700.88 g/mol
Exact Mass700.35
IUPAC Name[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)NCc1cccc(-c2cccc(C3OC(CN(C)C(C)c4ccc5ccccc5c4)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C44H48N2O6/c1-28-41(26-46(5)29(2)36-21-20-34-11-6-7-12-38(34)23-36)51-44(52-42(28)35-18-16-32(27-47)17-19-35)40-15-9-14-39(24-40)37-13-8-10-33(22-37)25-45-43(49)30(3)50-31(4)48/h6-24,28-30,41-42,44,47H,25-27H2,1-5H3,(H,45,49)
InChIKeyCZIZAULWQUDRCV-UHFFFAOYSA-N
XLogP8.05
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4612201
[(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6691039
6-acetamido-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6691741
6-acetamido-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3513645
5-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6691738
ethyl 2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6685998
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6685899
4-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6691691
1-benzyl-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691678
5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6685947
[1-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 4672558
methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6685953

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 4622373) is [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)NCc1cccc(-c2cccc(C3OC(CN(C)C(C)c4ccc5ccccc5c4)C(C)C(c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
The InChIKey is CZIZAULWQUDRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O6/c1-28-41(26-46(5)29(2)36-21-20-34-11-6-7-12-38(34)23-36)51-44(52-42(28)35-18-16-32(27-47)17-19-35)40-15-9-14-39(24-40)37-13-8-10-33(22-37)25-45-43(49)30(3)50-31(4)48/h6-24,28-30,41-42,44,47H,25-27H2,1-5H3,(H,45,49).
What are the key properties of [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?
[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 700.88 g/mol, XLogP of 8.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 4622373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).