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

C31H45N3O12S — CID 166897635

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=Nc2ccccc2O[C@H]2O[C@H](CCO)[C@H](O)[C@H](O)[C@H]2O)N2CCCC2)cc1)C(O)O
InChIInChI=1S/C31H45N3O12S/c1-31(2,3)45-30(41)32-22(28(39)40)18-19-10-12-20(13-11-19)46-47(42,34-15-6-7-16-34)33-21-8-4-5-9-23(21)43-29-27(38)26(37)25(36)24(44-29)14-17-35/h4-5,8-13,22,24-29,35-40H,6-7,14-18H2,1-3H3,(H,32,41)/t22-,24+,25-,26-,27+,29-,47?/m0/s1
InChIKeyVGERSXAMMBELCC-OEPTZHGOSA-N
MW683.78 g/mol
LogP1.11
Rot. Bonds12

About 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

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 (PubChem CID 166897635) has the molecular formula C31H45N3O12S and a molecular weight of 683.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166897635
Molecular FormulaC31H45N3O12S
Molecular Weight683.78 g/mol
Exact Mass683.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=Nc2ccccc2O[C@H]2O[C@H](CCO)[C@H](O)[C@H](O)[C@H]2O)N2CCCC2)cc1)C(O)O
InChIInChI=1S/C31H45N3O12S/c1-31(2,3)45-30(41)32-22(28(39)40)18-19-10-12-20(13-11-19)46-47(42,34-15-6-7-16-34)33-21-8-4-5-9-23(21)43-29-27(38)26(37)25(36)24(44-29)14-17-35/h4-5,8-13,22,24-29,35-40H,6-7,14-18H2,1-3H3,(H,32,41)/t22-,24+,25-,26-,27+,29-,47?/m0/s1
InChIKeyVGERSXAMMBELCC-OEPTZHGOSA-N
XLogP1.11
TPSA220.07 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 51.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
tert-butyl N-[(2S)-1-cyclohex-2-en-1-yl-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 102575795
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
CID 5327570
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090622
3-[4-[4-(1-methylpiperidin-4-yl)oxycyclohexyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71225022
tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 54042529
[(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)-1,1-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OS(=O)(=Nc2ccccc2O[C@H]2O[C@H](CCO)[C@H](O)[C@H](O)[C@H]2O)N2CCCC2)cc1)C(O)O.
What is the InChIKey of 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?
The InChIKey is VGERSXAMMBELCC-OEPTZHGOSA-N. The full InChI is InChI=1S/C31H45N3O12S/c1-31(2,3)45-30(41)32-22(28(39)40)18-19-10-12-20(13-11-19)46-47(42,34-15-6-7-16-34)33-21-8-4-5-9-23(21)43-29-27(38)26(37)25(36)24(44-29)14-17-35/h4-5,8-13,22,24-29,35-40H,6-7,14-18H2,1-3H3,(H,32,41)/t22-,24+,25-,26-,27+,29-,47?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 683.78 g/mol, XLogP of 1.11, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166897635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).