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

C32H42N2O8 — CID 6696866

IUPACtert-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
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C32H42N2O8/c1-20(39-21(2)36)29(37)33-25-9-6-8-24(16-25)31-40-26(17-28(41-31)23-13-11-22(19-35)12-14-23)18-34-15-7-10-27(34)30(38)42-32(3,4)5/h6,8-9,11-14,16,20,26-28,31,35H,7,10,15,17-19H2,1-5H3,(H,33,37)/t20-,26-,27-,28+,31+/m0/s1
InChIKeyZWSSUASKSOLVHZ-ISVNALEOSA-N
MW582.69 g/mol
LogP4.42
Rot. Bonds9

About 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

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 (PubChem CID 6696866) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID6696866
Molecular FormulaC32H42N2O8
Molecular Weight582.69 g/mol
Exact Mass582.29
IUPAC Nametert-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
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)C[C@H](c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C32H42N2O8/c1-20(39-21(2)36)29(37)33-25-9-6-8-24(16-25)31-40-26(17-28(41-31)23-13-11-22(19-35)12-14-23)18-34-15-7-10-27(34)30(38)42-32(3,4)5/h6,8-9,11-14,16,20,26-28,31,35H,7,10,15,17-19H2,1-5H3,(H,33,37)/t20-,26-,27-,28+,31+/m0/s1
InChIKeyZWSSUASKSOLVHZ-ISVNALEOSA-N
XLogP4.42
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 3298203
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
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6696878
4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 3599231
tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702357
tert-butyl 1-[[2-[3-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4624253
8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6678383
tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702365
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702378
4-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4280381
tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5213734
[1-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 4526713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@@H]2O[C@H](CN3CCC[C@H]3C(=O)OC(C)(C)C)C[C@H](c3ccc(CO)cc3)O2)c1.
What is the InChIKey of 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?
The InChIKey is ZWSSUASKSOLVHZ-ISVNALEOSA-N. The full InChI is InChI=1S/C32H42N2O8/c1-20(39-21(2)36)29(37)33-25-9-6-8-24(16-25)31-40-26(17-28(41-31)23-13-11-22(19-35)12-14-23)18-34-15-7-10-27(34)30(38)42-32(3,4)5/h6,8-9,11-14,16,20,26-28,31,35H,7,10,15,17-19H2,1-5H3,(H,33,37)/t20-,26-,27-,28+,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 582.69 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6696866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).