tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate

C25H36N2O8S2 — CID 134401931

IUPACtert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
SMILESCO[C@@]1(C)O[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CS(=O)(=O)c3ccccc3)[C@H]2OC1(C)C
InChIInChI=1S/C25H36N2O8S2/c1-23(2,3)35-22(28)27(7)21-26-17-19-18(33-24(4,5)25(6,31-8)34-19)16(32-20(17)36-21)14-37(29,30)15-12-10-9-11-13-15/h9-13,16-20H,14H2,1-8H3/t16-,17-,18-,19-,20-,25+/m1/s1
InChIKeyPDVRFUPFNGBXDA-GMCQLJQMSA-N
MW556.70 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate

tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate (PubChem CID 134401931) has the molecular formula C25H36N2O8S2 and a molecular weight of 556.70 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
PubChem CID134401931
Molecular FormulaC25H36N2O8S2
Molecular Weight556.70 g/mol
Exact Mass556.19
IUPAC Nametert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
SMILESCO[C@@]1(C)O[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CS(=O)(=O)c3ccccc3)[C@H]2OC1(C)C
InChIInChI=1S/C25H36N2O8S2/c1-23(2,3)35-22(28)27(7)21-26-17-19-18(33-24(4,5)25(6,31-8)34-19)16(32-20(17)36-21)14-37(29,30)15-12-10-9-11-13-15/h9-13,16-20H,14H2,1-8H3/t16-,17-,18-,19-,20-,25+/m1/s1
InChIKeyPDVRFUPFNGBXDA-GMCQLJQMSA-N
XLogP3.45
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzylsulfanylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate;tert-butyl N-[(1R,2R,6R,8R,9R,12S)-8-ethyl-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate
CID 159087346
tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate
CID 123873065
tert-butyl N-ethyl-N-[(1R,2R,6R,8S,9S)-8-formyl-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]carbamate
CID 86701120
tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
CID 90269312
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
tert-butyl N-[(1R,2R,6R,8S,9S)-11,11-dimethyl-8-[(1R)-2,2,2-trifluoro-1-[(4-fluorophenyl)methoxy]ethyl]-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
CID 118131757
tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123651621
3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid
CID 90269323
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935
tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123802975
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123531982
tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123358936

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate (CID 134401931) is tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate is CO[C@@]1(C)O[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](CS(=O)(=O)c3ccccc3)[C@H]2OC1(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate?
The InChIKey is PDVRFUPFNGBXDA-GMCQLJQMSA-N. The full InChI is InChI=1S/C25H36N2O8S2/c1-23(2,3)35-22(28)27(7)21-26-17-19-18(33-24(4,5)25(6,31-8)34-19)16(32-20(17)36-21)14-37(29,30)15-12-10-9-11-13-15/h9-13,16-20H,14H2,1-8H3/t16-,17-,18-,19-,20-,25+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate?
tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate has a molecular weight of 556.70 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,6R,8S,9S,12S)-8-(benzenesulfonylmethyl)-12-methoxy-11,11,12-trimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]tridec-3-en-4-yl]-N-methylcarbamate is sourced from PubChem (CID 134401931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).