(5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C25H35N3O5S — CID 23925247

About (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925247) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925247
• Molecular Formula: C25H35N3O5S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.23
• IUPAC Name: (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@H](C)CO)C(C(=O)NC(C)(C)C)C34CC[C@H]2S4)cc1
• InChI: InChI=1S/C25H35N3O5S/c1-6-33-16-9-7-15(8-10-16)26-21(30)18-17-11-12-25(34-17)19(18)23(32)28(14(2)13-29)20(25)22(31)27-24(3,4)5/h7-10,14,17-20,29H,6,11-13H2,1-5H3,(H,26,30)(H,27,31)/t14-,17-,18+,19+,20?,25?/m1/s1
• InChIKey: UIBLIUGEAIDITE-LBRIVRJHSA-N
• XLogP: 2.41
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925247) is (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N([C@H](C)CO)C(C(=O)NC(C)(C)C)C34CC[C@H]2S4)cc1.

What is the InChIKey of (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UIBLIUGEAIDITE-LBRIVRJHSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-6-33-16-9-7-15(8-10-16)26-21(30)18-17-11-12-25(34-17)19(18)23(32)28(14(2)13-29)20(25)22(31)27-24(3,4)5/h7-10,14,17-20,29H,6,11-13H2,1-5H3,(H,26,30)(H,27,31)/t14-,17-,18+,19+,20?,25?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 489.64 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).