(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H37N3O5S — CID 23925220

About (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925220) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925220
• Molecular Formula: C26H37N3O5S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@]3(C)CCC12S3
• InChI: InChI=1S/C26H37N3O5S/c1-5-7-16(3)27-23(32)21-26-13-12-25(4,35-26)19(20(26)24(33)29(21)14-15-30)22(31)28-17-8-10-18(11-9-17)34-6-2/h8-11,16,19-21,30H,5-7,12-15H2,1-4H3,(H,27,32)(H,28,31)/t16?,19-,20-,21?,25+,26?/m0/s1
• InChIKey: UFICHMHLQFWKAJ-JSLWHDHGSA-N
• XLogP: 2.80
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925220) is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@@]3(C)CCC12S3.

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

The InChIKey is UFICHMHLQFWKAJ-JSLWHDHGSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-5-7-16(3)27-23(32)21-26-13-12-25(4,35-26)19(20(26)24(33)29(21)14-15-30)22(31)28-17-8-10-18(11-9-17)34-6-2/h8-11,16,19-21,30H,5-7,12-15H2,1-4H3,(H,27,32)(H,28,31)/t16?,19-,20-,21?,25+,26?/m0/s1.

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

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 503.67 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).