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

C32H41N3O5S — CID 23812472

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

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812472) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-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)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812472
• Molecular Formula: C32H41N3O5S
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.28
• IUPAC Name: (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCCNC(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3CCC12S3
• InChI: InChI=1S/C32H41N3O5S/c1-3-5-9-18-33-30(38)28-32-17-16-25(41-32)26(29(37)34-22-12-14-24(15-13-22)40-4-2)27(32)31(39)35(28)23(20-36)19-21-10-7-6-8-11-21/h6-8,10-15,23,25-28,36H,3-5,9,16-20H2,1-2H3,(H,33,38)(H,34,37)/t23-,25-,26+,27+,28?,32?/m1/s1
• InChIKey: CICOKQVOMVLEEH-HMKGISHDSA-N
• XLogP: 4.03
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-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)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812472) is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-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)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-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)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCCNC(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OCC)cc3)[C@H]3CCC12S3.

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

The InChIKey is CICOKQVOMVLEEH-HMKGISHDSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-3-5-9-18-33-30(38)28-32-17-16-25(41-32)26(29(37)34-22-12-14-24(15-13-22)40-4-2)27(32)31(39)35(28)23(20-36)19-21-10-7-6-8-11-21/h6-8,10-15,23,25-28,36H,3-5,9,16-20H2,1-2H3,(H,33,38)(H,34,37)/t23-,25-,26+,27+,28?,32?/m1/s1.

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

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 579.76 g/mol, XLogP of 4.03, 13 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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).