tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate

C31H44N4O11S — CID 162505318

IUPACtert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate
SMILESCNC(=O)[C@H](Cc1ccc(OS(=O)(=Nc2ccccc2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N2CCCC2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H44N4O11S/c1-31(2,3)45-30(41)33-22(28(40)32-4)17-19-11-13-20(14-12-19)46-47(42,35-15-7-8-16-35)34-21-9-5-6-10-23(21)43-29-27(39)26(38)25(37)24(18-36)44-29/h5-6,9-14,22,24-27,29,36-39H,7-8,15-18H2,1-4H3,(H,32,40)(H,33,41)/t22-,24+,25+,26-,27+,29?,47?/m0/s1
InChIKeyHNORZKSGWJQHBR-NMJRPRPGSA-N
MW680.78 g/mol
LogP1.15
Rot. Bonds11

About tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate (PubChem CID 162505318) has the molecular formula C31H44N4O11S and a molecular weight of 680.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate
PubChem CID162505318
Molecular FormulaC31H44N4O11S
Molecular Weight680.78 g/mol
Exact Mass680.27
IUPAC Nametert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate
SMILESCNC(=O)[C@H](Cc1ccc(OS(=O)(=Nc2ccccc2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N2CCCC2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H44N4O11S/c1-31(2,3)45-30(41)33-22(28(40)32-4)17-19-11-13-20(14-12-19)46-47(42,35-15-7-8-16-35)34-21-9-5-6-10-23(21)43-29-27(39)26(38)25(37)24(18-36)44-29/h5-6,9-14,22,24-27,29,36-39H,7-8,15-18H2,1-4H3,(H,32,40)(H,33,41)/t22-,24+,25+,26-,27+,29?,47?/m0/s1
InChIKeyHNORZKSGWJQHBR-NMJRPRPGSA-N
XLogP1.15
TPSA208.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1,1-dihydroxy-3-[4-[S-pyrrolidin-1-yl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate
CID 166897635
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2S,3S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 138964289
[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy] methanesulfonate
CID 100965849
tert-butyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonylamino]propanoyl]amino]butanoate
CID 101075657
cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate
CID 23664366
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 110413926
tert-butyl N-[1-[[1-[3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546657
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]pyrrolidine-2-carboxylate
CID 101109459
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 101109458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate (CID 162505318) is tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate is CNC(=O)[C@H](Cc1ccc(OS(=O)(=Nc2ccccc2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N2CCCC2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate?
The InChIKey is HNORZKSGWJQHBR-NMJRPRPGSA-N. The full InChI is InChI=1S/C31H44N4O11S/c1-31(2,3)45-30(41)33-22(28(40)32-4)17-19-11-13-20(14-12-19)46-47(42,35-15-7-8-16-35)34-21-9-5-6-10-23(21)43-29-27(39)26(38)25(37)24(18-36)44-29/h5-6,9-14,22,24-27,29,36-39H,7-8,15-18H2,1-4H3,(H,32,40)(H,33,41)/t22-,24+,25+,26-,27+,29?,47?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate has a molecular weight of 680.78 g/mol, XLogP of 1.15, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-[4-[S-pyrrolidin-1-yl-N-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]sulfonimidoyl]oxyphenyl]propan-2-yl]carbamate is sourced from PubChem (CID 162505318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).