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

C34H42N2O7S — CID 6705880

IUPACtert-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
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O[C@H]1CN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C34H42N2O7S/c1-23-30(21-36-20-8-11-29(36)32(38)43-34(2,3)4)41-33(42-31(23)25-14-12-24(22-37)13-15-25)26-16-18-27(19-17-26)35-44(39,40)28-9-6-5-7-10-28/h5-7,9-10,12-19,23,29-31,33,35,37H,8,11,20-22H2,1-4H3/t23-,29+,30+,31?,33+/m1/s1
InChIKeyYVGQGXQNRGBZGO-JFJBDMLKSA-N
MW622.78 g/mol
LogP5.58
Rot. Bonds9

About 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

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 (PubChem CID 6705880) has the molecular formula C34H42N2O7S and a molecular weight of 622.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID6705880
Molecular FormulaC34H42N2O7S
Molecular Weight622.78 g/mol
Exact Mass622.27
IUPAC Nametert-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
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O[C@H]1CN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C34H42N2O7S/c1-23-30(21-36-20-8-11-29(36)32(38)43-34(2,3)4)41-33(42-31(23)25-14-12-24(22-37)13-15-25)26-16-18-27(19-17-26)35-44(39,40)28-9-6-5-7-10-28/h5-7,9-10,12-19,23,29-31,33,35,37H,8,11,20-22H2,1-4H3/t23-,29+,30+,31?,33+/m1/s1
InChIKeyYVGQGXQNRGBZGO-JFJBDMLKSA-N
XLogP5.58
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

tert-butyl 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5005514
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[3-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691385
5-[4-[(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]-5-oxopentanoic acid
CID 6705888
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 (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
tert-butyl (2S)-1-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6685586
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 3659046
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691321
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
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
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
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(6-acetamidohexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6705891

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O[C@H]1CN1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is YVGQGXQNRGBZGO-JFJBDMLKSA-N. The full InChI is InChI=1S/C34H42N2O7S/c1-23-30(21-36-20-8-11-29(36)32(38)43-34(2,3)4)41-33(42-31(23)25-14-12-24(22-37)13-15-25)26-16-18-27(19-17-26)35-44(39,40)28-9-6-5-7-10-28/h5-7,9-10,12-19,23,29-31,33,35,37H,8,11,20-22H2,1-4H3/t23-,29+,30+,31?,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 622.78 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6705880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).