[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate

C30H36N2O11S — CID 10556021

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S(=O)c2ccccc2)O[C@H](CNC(=O)c2ccccc2NC(=O)OC(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C30H36N2O11S/c1-17(33)39-24-23(16-31-27(36)21-14-10-11-15-22(21)32-29(37)43-30(4,5)6)42-28(44(38)20-12-8-7-9-13-20)26(41-19(3)35)25(24)40-18(2)34/h7-15,23-26,28H,16H2,1-6H3,(H,31,36)(H,32,37)/t23-,24-,25+,26-,28+,44?/m1/s1
InChIKeySGIZGMJTHJSEJO-WEHXSBJWSA-N
MW632.69 g/mol
LogP3.09
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate (PubChem CID 10556021) has the molecular formula C30H36N2O11S and a molecular weight of 632.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate
PubChem CID10556021
Molecular FormulaC30H36N2O11S
Molecular Weight632.69 g/mol
Exact Mass632.20
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S(=O)c2ccccc2)O[C@H](CNC(=O)c2ccccc2NC(=O)OC(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C30H36N2O11S/c1-17(33)39-24-23(16-31-27(36)21-14-10-11-15-22(21)32-29(37)43-30(4,5)6)42-28(44(38)20-12-8-7-9-13-20)26(41-19(3)35)25(24)40-18(2)34/h7-15,23-26,28H,16H2,1-6H3,(H,31,36)(H,32,37)/t23-,24-,25+,26-,28+,44?/m1/s1
InChIKeySGIZGMJTHJSEJO-WEHXSBJWSA-N
XLogP3.09
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate with MolForge

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Related Compounds

tert-butyl N-[2-(2-methoxyethylcarbamoyl)phenyl]carbamate
CID 65143006
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] acetate
CID 102386458
[(2S,3R,4S,5S,6R)-5-acetyloxy-2-(benzenesulfinyl)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 11005536
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
CID 101252628
tert-butyl N-[2-(piperidin-4-ylamino)phenyl]carbamate
CID 107240213
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
tert-butyl N-[2-(oxan-4-ylmethylamino)phenyl]carbamate
CID 107240362
tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
CID 107240333
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102193652
benzyl (4R)-4-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 13006163

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate (CID 10556021) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S(=O)c2ccccc2)O[C@H](CNC(=O)c2ccccc2NC(=O)OC(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate?
The InChIKey is SGIZGMJTHJSEJO-WEHXSBJWSA-N. The full InChI is InChI=1S/C30H36N2O11S/c1-17(33)39-24-23(16-31-27(36)21-14-10-11-15-22(21)32-29(37)43-30(4,5)6)42-28(44(38)20-12-8-7-9-13-20)26(41-19(3)35)25(24)40-18(2)34/h7-15,23-26,28H,16H2,1-6H3,(H,31,36)(H,32,37)/t23-,24-,25+,26-,28+,44?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate has a molecular weight of 632.69 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(benzenesulfinyl)-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]methyl]oxan-3-yl] acetate is sourced from PubChem (CID 10556021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).