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

C40H46N2O7S — CID 3329606

IUPACtert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNS(=O)(=O)c3ccccc3)cc2)O1
InChIInChI=1S/C40H46N2O7S/c1-40(2,3)49-38(44)36-14-9-23-42(36)26-33-24-37(30-17-15-28(27-43)16-18-30)48-39(47-33)31-21-19-29(20-22-31)35-13-8-7-10-32(35)25-41-50(45,46)34-11-5-4-6-12-34/h4-8,10-13,15-22,33,36-37,39,41,43H,9,14,23-27H2,1-3H3
InChIKeyYJVQCTIQMBAPBJ-UHFFFAOYSA-N
MW698.88 g/mol
LogP6.68
Rot. Bonds11

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

tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 3329606) has the molecular formula C40H46N2O7S and a molecular weight of 698.88 g/mol. Its IUPAC name is tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID3329606
Molecular FormulaC40H46N2O7S
Molecular Weight698.88 g/mol
Exact Mass698.30
IUPAC Nametert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNS(=O)(=O)c3ccccc3)cc2)O1
InChIInChI=1S/C40H46N2O7S/c1-40(2,3)49-38(44)36-14-9-23-42(36)26-33-24-37(30-17-15-28(27-43)16-18-30)48-39(47-33)31-21-19-29(20-22-31)35-13-8-7-10-32(35)25-41-50(45,46)34-11-5-4-6-12-34/h4-8,10-13,15-22,33,36-37,39,41,43H,9,14,23-27H2,1-3H3
InChIKeyYJVQCTIQMBAPBJ-UHFFFAOYSA-N
XLogP6.68
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6696933
tert-butyl (2S)-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702424
N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6699680
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
tert-butyl 1-[[2-[4-[2-[[[7-(2-aminoanilino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5020269
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702421
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 4230182
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702400
tert-butyl 1-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 3418731
N-[[4-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6679489
tert-butyl 1-[[2-[4-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5213734
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6705880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate (CID 3329606) is tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNS(=O)(=O)c3ccccc3)cc2)O1.
What is the InChIKey of tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is YJVQCTIQMBAPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O7S/c1-40(2,3)49-38(44)36-14-9-23-42(36)26-33-24-37(30-17-15-28(27-43)16-18-30)48-39(47-33)31-21-19-29(20-22-31)35-13-8-7-10-32(35)25-41-50(45,46)34-11-5-4-6-12-34/h4-8,10-13,15-22,33,36-37,39,41,43H,9,14,23-27H2,1-3H3.
What are the key properties of tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 698.88 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3329606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).