tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

C33H44N2O8 — CID 5161592

IUPACtert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)OC(C)C(=O)Nc1cccc(C2OC(CN3CCCC3C(=O)OC(C)(C)C)C(C)C(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C33H44N2O8/c1-20-28(18-35-16-8-11-27(35)31(39)43-33(4,5)6)41-32(42-29(20)24-14-12-23(19-36)13-15-24)25-9-7-10-26(17-25)34-30(38)21(2)40-22(3)37/h7,9-10,12-15,17,20-21,27-29,32,36H,8,11,16,18-19H2,1-6H3,(H,34,38)
InChIKeyIXVXURALIHHEID-UHFFFAOYSA-N
MW596.72 g/mol
LogP4.67
Rot. Bonds9

About tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 5161592) has the molecular formula C33H44N2O8 and a molecular weight of 596.72 g/mol. Its IUPAC name is tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID5161592
Molecular FormulaC33H44N2O8
Molecular Weight596.72 g/mol
Exact Mass596.31
IUPAC Nametert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)OC(C)C(=O)Nc1cccc(C2OC(CN3CCCC3C(=O)OC(C)(C)C)C(C)C(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C33H44N2O8/c1-20-28(18-35-16-8-11-27(35)31(39)43-33(4,5)6)41-32(42-29(20)24-14-12-23(19-36)13-15-24)25-9-7-10-26(17-25)34-30(38)21(2)40-22(3)37/h7,9-10,12-15,17,20-21,27-29,32,36H,8,11,16,18-19H2,1-6H3,(H,34,38)
InChIKeyIXVXURALIHHEID-UHFFFAOYSA-N
XLogP4.67
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.72
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 1-[[2-[4-[(2-acetyloxypropanoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4649392
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6696866
4-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6691300
5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6685556
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691304
tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5005514
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681872
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681987
[1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 4185988
tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4280397
tert-butyl 1-[[2-[3-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4224210
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 3332141

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 5161592) is tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(=O)OC(C)C(=O)Nc1cccc(C2OC(CN3CCCC3C(=O)OC(C)(C)C)C(C)C(c3ccc(CO)cc3)O2)c1.
What is the InChIKey of tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is IXVXURALIHHEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O8/c1-20-28(18-35-16-8-11-27(35)31(39)43-33(4,5)6)41-32(42-29(20)24-14-12-23(19-36)13-15-24)25-9-7-10-26(17-25)34-30(38)21(2)40-22(3)37/h7,9-10,12-15,17,20-21,27-29,32,36H,8,11,16,18-19H2,1-6H3,(H,34,38).
What are the key properties of tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 596.72 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5161592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).