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

C43H44N2O6S — CID 4137503

IUPACmethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C43H44N2O6S/c1-29-39(28-52-37-17-7-4-8-18-37)50-42(51-40(29)33-21-19-31(27-46)20-22-33)36-16-10-15-35(25-36)34-14-9-13-32(23-34)26-44-43(48)45-38(41(47)49-2)24-30-11-5-3-6-12-30/h3-23,25,29,38-40,42,46H,24,26-28H2,1-2H3,(H2,44,45,48)
InChIKeyMMTJVRRTJHNMAJ-UHFFFAOYSA-N
MW716.90 g/mol
LogP8.01
Rot. Bonds13

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

methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 4137503) has the molecular formula C43H44N2O6S and a molecular weight of 716.90 g/mol. Its IUPAC name is methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
PubChem CID4137503
Molecular FormulaC43H44N2O6S
Molecular Weight716.90 g/mol
Exact Mass716.29
IUPAC Namemethyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C43H44N2O6S/c1-29-39(28-52-37-17-7-4-8-18-37)50-42(51-40(29)33-21-19-31(27-46)20-22-33)36-16-10-15-35(25-36)34-14-9-13-32(23-34)26-44-43(48)45-38(41(47)49-2)24-30-11-5-3-6-12-30/h3-23,25,29,38-40,42,46H,24,26-28H2,1-2H3,(H2,44,45,48)
InChIKeyMMTJVRRTJHNMAJ-UHFFFAOYSA-N
XLogP8.01
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.90
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3311187
methyl (2S)-2-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6687263
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
methyl (2S)-2-[[3-[4-[(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 6688365
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
N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6682431
methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6683655
methyl (2S)-2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6691583
methyl 2-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3267298
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-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6682600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 4137503) is methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ccccc4)C(C)C(c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
The InChIKey is MMTJVRRTJHNMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O6S/c1-29-39(28-52-37-17-7-4-8-18-37)50-42(51-40(29)33-21-19-31(27-46)20-22-33)36-16-10-15-35(25-36)34-14-9-13-32(23-34)26-44-43(48)45-38(41(47)49-2)24-30-11-5-3-6-12-30/h3-23,25,29,38-40,42,46H,24,26-28H2,1-2H3,(H2,44,45,48).
What are the key properties of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 716.90 g/mol, XLogP of 8.01, 13 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-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 4137503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).