tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

C31H42N2O8S — CID 69280762

IUPACtert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCOc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](C(C)(C)O)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H42N2O8S/c1-30(2,3)41-29(34)33(6)28-32-23-24(38-17-19-9-13-21(36-7)14-10-19)25(26(31(4,5)35)40-27(23)42-28)39-18-20-11-15-22(37-8)16-12-20/h9-16,23-27,35H,17-18H2,1-8H3/t23-,24-,25+,26+,27-/m1/s1
InChIKeyNPQXZKJFRSDFPD-IONQDRQYSA-N
MW602.75 g/mol
LogP5.01
Rot. Bonds9

About tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 69280762) has the molecular formula C31H42N2O8S and a molecular weight of 602.75 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID69280762
Molecular FormulaC31H42N2O8S
Molecular Weight602.75 g/mol
Exact Mass602.27
IUPAC Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCOc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](C(C)(C)O)[C@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H42N2O8S/c1-30(2,3)41-29(34)33(6)28-32-23-24(38-17-19-9-13-21(36-7)14-10-19)25(26(31(4,5)35)40-27(23)42-28)39-18-20-11-15-22(37-8)16-12-20/h9-16,23-27,35H,17-18H2,1-8H3/t23-,24-,25+,26+,27-/m1/s1
InChIKeyNPQXZKJFRSDFPD-IONQDRQYSA-N
XLogP5.01
TPSA108.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl (E)-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]prop-2-enoate
CID 69280785
tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 134401913
tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate
CID 69280755
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
1-[(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 69082386
1-[(3aR,5S,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 69085806
ethyl 3-[(3aR,5R,6R,7S,7aR)-7-[(4-methoxyphenyl)methoxy]-6-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoate;ethyl (E)-3-[(3aR,5R,6R,7S,7aR)-7-[(4-methoxyphenyl)methoxy]-6-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate
CID 159189042
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-[(3aR,5R,6S,7R,7aR)-5-(2-hydroxyethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-(2-phenylmethoxyethyl)carbamate
CID 69085612
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
1-[(3aR,5R,6R,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 69083075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 69280762) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is COc1ccc(CO[C@@H]2[C@H]3N=C(N(C)C(=O)OC(C)(C)C)S[C@H]3O[C@H](C(C)(C)O)[C@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The InChIKey is NPQXZKJFRSDFPD-IONQDRQYSA-N. The full InChI is InChI=1S/C31H42N2O8S/c1-30(2,3)41-29(34)33(6)28-32-23-24(38-17-19-9-13-21(36-7)14-10-19)25(26(31(4,5)35)40-27(23)42-28)39-18-20-11-15-22(37-8)16-12-20/h9-16,23-27,35H,17-18H2,1-8H3/t23-,24-,25+,26+,27-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 602.75 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 69280762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).