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

C52H74N4O14S2 — CID 159189042

About 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

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 (PubChem CID 159189042) has the molecular formula C52H74N4O14S2 and a molecular weight of 1043.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159189042
• Molecular Formula: C52H74N4O14S2
• Molecular Weight: 1043.31 g/mol
• Exact Mass: 1042.46
• IUPAC Name: 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
• SMILES: CCOC(=O)/C=C/[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H]1C.CCOC(=O)CC[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H]1C
• InChI: InChI=1S/C26H38N2O7S.C26H36N2O7S/c2*1-8-32-20(29)14-13-19-16(2)22(33-15-17-9-11-18(31-7)12-10-17)21-23(34-19)36-24(27-21)28(6)25(30)35-26(3,4)5/h9-12,16,19,21-23H,8,13-15H2,1-7H3;9-14,16,19,21-23H,8,15H2,1-7H3/b;14-13+/t2*16-,19-,21-,22+,23-/m11/s1
• InChIKey: KNVTZJQRMXULES-OVXLLUDKSA-N
• XLogP: 9.02
• TPSA: 191.78 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.31
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)/C=C/[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H]1C.CCOC(=O)CC[C@H]1O[C@@H]2SC(N(C)C(=O)OC(C)(C)C)=N[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H]1C.

What is the InChIKey of 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?

The InChIKey is KNVTZJQRMXULES-OVXLLUDKSA-N. The full InChI is InChI=1S/C26H38N2O7S.C26H36N2O7S/c2*1-8-32-20(29)14-13-19-16(2)22(33-15-17-9-11-18(31-7)12-10-17)21-23(34-19)36-24(27-21)28(6)25(30)35-26(3,4)5/h9-12,16,19,21-23H,8,13-15H2,1-7H3;9-14,16,19,21-23H,8,15H2,1-7H3/b;14-13+/t2*16-,19-,21-,22+,23-/m11/s1.

What are the key properties of 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?

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 has a molecular weight of 1043.31 g/mol, XLogP of 9.02, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159189042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).