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

C32H42F2N2O7S — CID 69280792

IUPACtert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@@H](C(C)(F)F)O[C@@H]2S1
InChIInChI=1S/C32H42F2N2O7S/c1-8-17-36(30(37)43-31(2,3)4)29-35-24-25(40-18-20-9-13-22(38-6)14-10-20)26(27(32(5,33)34)42-28(24)44-29)41-19-21-11-15-23(39-7)16-12-21/h9-16,24-28H,8,17-19H2,1-7H3/t24-,25-,26+,27+,28-/m1/s1
InChIKeyHOKRCOQDRRLRJE-URYJJRPLSA-N
MW636.76 g/mol
LogP6.67
Rot. Bonds11

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

tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate (PubChem CID 69280792) has the molecular formula C32H42F2N2O7S and a molecular weight of 636.76 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate
PubChem CID69280792
Molecular FormulaC32H42F2N2O7S
Molecular Weight636.76 g/mol
Exact Mass636.27
IUPAC Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@@H](C(C)(F)F)O[C@@H]2S1
InChIInChI=1S/C32H42F2N2O7S/c1-8-17-36(30(37)43-31(2,3)4)29-35-24-25(40-18-20-9-13-22(38-6)14-10-20)26(27(32(5,33)34)42-28(24)44-29)41-19-21-11-15-23(39-7)16-12-21/h9-16,24-28H,8,17-19H2,1-7H3/t24-,25-,26+,27+,28-/m1/s1
InChIKeyHOKRCOQDRRLRJE-URYJJRPLSA-N
XLogP6.67
TPSA88.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate (CID 69280792) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccc(OC)cc3)[C@@H](C(C)(F)F)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate?
The InChIKey is HOKRCOQDRRLRJE-URYJJRPLSA-N. The full InChI is InChI=1S/C32H42F2N2O7S/c1-8-17-36(30(37)43-31(2,3)4)29-35-24-25(40-18-20-9-13-22(38-6)14-10-20)26(27(32(5,33)34)42-28(24)44-29)41-19-21-11-15-23(39-7)16-12-21/h9-16,24-28H,8,17-19H2,1-7H3/t24-,25-,26+,27+,28-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate?
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate has a molecular weight of 636.76 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-propylcarbamate is sourced from PubChem (CID 69280792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).