methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C51H53N3O6 — CID 3537981

IUPACmethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C51H53N3O6/c1-36-47(34-54(32-38-16-8-4-9-17-38)33-39-18-10-5-11-19-39)59-50(60-48(36)42-26-24-40(35-55)25-27-42)45-23-13-22-44(30-45)43-21-12-20-41(28-43)31-52-51(57)53-46(49(56)58-2)29-37-14-6-3-7-15-37/h3-28,30,36,46-48,50,55H,29,31-35H2,1-2H3,(H2,52,53,57)
InChIKeyHUDTZHFRQIDMDG-UHFFFAOYSA-N
MW804.00 g/mol
LogP8.92
Rot. Bonds16

About methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 3537981) has the molecular formula C51H53N3O6 and a molecular weight of 804.00 g/mol. Its IUPAC name is methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID3537981
Molecular FormulaC51H53N3O6
Molecular Weight804.00 g/mol
Exact Mass803.39
IUPAC Namemethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C51H53N3O6/c1-36-47(34-54(32-38-16-8-4-9-17-38)33-39-18-10-5-11-19-39)59-50(60-48(36)42-26-24-40(35-55)25-27-42)45-23-13-22-44(30-45)43-21-12-20-41(28-43)31-52-51(57)53-46(49(56)58-2)29-37-14-6-3-7-15-37/h3-28,30,36,46-48,50,55H,29,31-35H2,1-2H3,(H2,52,53,57)
InChIKeyHUDTZHFRQIDMDG-UHFFFAOYSA-N
XLogP8.92
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.00
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6691813
methyl (2S)-2-[[3-[3-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6683471
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 4137503
1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
CID 4093106
methyl 2-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3542960
methyl (2S)-2-[[3-[3-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6691974
methyl (2S)-2-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6688411
methyl (2S)-2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6689629
ethyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5001443
methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6685148
1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4153003
prop-2-enyl N-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 5141845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 3537981) is methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CN(Cc4ccccc4)Cc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is HUDTZHFRQIDMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53N3O6/c1-36-47(34-54(32-38-16-8-4-9-17-38)33-39-18-10-5-11-19-39)59-50(60-48(36)42-26-24-40(35-55)25-27-42)45-23-13-22-44(30-45)43-21-12-20-41(28-43)31-52-51(57)53-46(49(56)58-2)29-37-14-6-3-7-15-37/h3-28,30,36,46-48,50,55H,29,31-35H2,1-2H3,(H2,52,53,57).
What are the key properties of methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 804.00 g/mol, XLogP of 8.92, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 3537981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).