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

C42H50F3N3O7 — CID 4137835

IUPACtert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC1C(CN2CCCC2C(=O)OC(C)(C)C)OC(c2ccc(-c3ccccc3CNC(=O)C3CCCN3C(=O)C(F)(F)F)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C42H50F3N3O7/c1-26-35(24-47-21-7-12-34(47)38(51)55-41(2,3)4)53-39(54-36(26)29-15-13-27(25-49)14-16-29)30-19-17-28(18-20-30)32-10-6-5-9-31(32)23-46-37(50)33-11-8-22-48(33)40(52)42(43,44)45/h5-6,9-10,13-20,26,33-36,39,49H,7-8,11-12,21-25H2,1-4H3,(H,46,50)
InChIKeyHVGLPEYBEWICLA-UHFFFAOYSA-N
MW765.87 g/mol
LogP6.61
Rot. Bonds10

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

tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 4137835) has the molecular formula C42H50F3N3O7 and a molecular weight of 765.87 g/mol. Its IUPAC name is tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID4137835
Molecular FormulaC42H50F3N3O7
Molecular Weight765.87 g/mol
Exact Mass765.36
IUPAC Nametert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC1C(CN2CCCC2C(=O)OC(C)(C)C)OC(c2ccc(-c3ccccc3CNC(=O)C3CCCN3C(=O)C(F)(F)F)cc2)OC1c1ccc(CO)cc1
InChIInChI=1S/C42H50F3N3O7/c1-26-35(24-47-21-7-12-34(47)38(51)55-41(2,3)4)53-39(54-36(26)29-15-13-27(25-49)14-16-29)30-19-17-28(18-20-30)32-10-6-5-9-31(32)23-46-37(50)33-11-8-22-48(33)40(52)42(43,44)45/h5-6,9-10,13-20,26,33-36,39,49H,7-8,11-12,21-25H2,1-4H3,(H,46,50)
InChIKeyHVGLPEYBEWICLA-UHFFFAOYSA-N
XLogP6.61
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.87
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S)-N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6684586
tert-butyl (2S)-1-[[(2S,4S,5R,6R)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6685629
N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 3666047
(2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6683436
N-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 5078219
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6705889
N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4583029
(2S)-N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6686768
tert-butyl (2S)-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6696891
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-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4606039
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 4137835) is tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC1C(CN2CCCC2C(=O)OC(C)(C)C)OC(c2ccc(-c3ccccc3CNC(=O)C3CCCN3C(=O)C(F)(F)F)cc2)OC1c1ccc(CO)cc1.
What is the InChIKey of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is HVGLPEYBEWICLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F3N3O7/c1-26-35(24-47-21-7-12-34(47)38(51)55-41(2,3)4)53-39(54-36(26)29-15-13-27(25-49)14-16-29)30-19-17-28(18-20-30)32-10-6-5-9-31(32)23-46-37(50)33-11-8-22-48(33)40(52)42(43,44)45/h5-6,9-10,13-20,26,33-36,39,49H,7-8,11-12,21-25H2,1-4H3,(H,46,50).
What are the key properties of tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 765.87 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 4137835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).