(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H46N4O6S — CID 23953798

About (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953798) has the molecular formula C31H46N4O6S and a molecular weight of 602.80 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953798
• Molecular Formula: C31H46N4O6S
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.31
• IUPAC Name: (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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](CO)[C@@H](C)CC)C(C(=O)NCCN4CCOCC4)C34S[C@@H]2CC4C)cc1
• InChI: InChI=1S/C31H46N4O6S/c1-5-19(3)23(18-36)35-27(29(38)32-11-12-34-13-15-40-16-14-34)31-20(4)17-24(42-31)25(26(31)30(35)39)28(37)33-21-7-9-22(10-8-21)41-6-2/h7-10,19-20,23-27,36H,5-6,11-18H2,1-4H3,(H,32,38)(H,33,37)/t19-,20?,23-,24+,25-,26-,27?,31?/m0/s1
• InChIKey: CIRPWDYBJAUOJH-KIBFSHONSA-N
• XLogP: 2.22
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953798) is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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](CO)[C@@H](C)CC)C(C(=O)NCCN4CCOCC4)C34S[C@@H]2CC4C)cc1.

What is the InChIKey of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is CIRPWDYBJAUOJH-KIBFSHONSA-N. The full InChI is InChI=1S/C31H46N4O6S/c1-5-19(3)23(18-36)35-27(29(38)32-11-12-34-13-15-40-16-14-34)31-20(4)17-24(42-31)25(26(31)30(35)39)28(37)33-21-7-9-22(10-8-21)41-6-2/h7-10,19-20,23-27,36H,5-6,11-18H2,1-4H3,(H,32,38)(H,33,37)/t19-,20?,23-,24+,25-,26-,27?,31?/m0/s1.

What are the key properties of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 602.80 g/mol, XLogP of 2.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).