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

C36H53N3O5S — CID 23980861

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980861) has the molecular formula C36H53N3O5S and a molecular weight of 639.90 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23980861
• Molecular Formula: C36H53N3O5S
• Molecular Weight: 639.90 g/mol
• Exact Mass: 639.37
• IUPAC Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N(C(CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12S3
• InChI: InChI=1S/C36H53N3O5S/c1-8-12-13-22-37(20-9-2)34(43)31-36-19-18-35(7,45-36)29(30(36)33(42)39(31)27(24-40)23-25(5)6)32(41)38(21-10-3)26-14-16-28(17-15-26)44-11-4/h9-10,14-17,25,27,29-31,40H,2-3,8,11-13,18-24H2,1,4-7H3/t27?,29-,30+,31?,35+,36?/m1/s1
• InChIKey: DULASECCVAMOGJ-CUVAAUDQSA-N
• XLogP: 5.70
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.90
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980861) is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N(C(CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@]3(C)CCC12S3.

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

The InChIKey is DULASECCVAMOGJ-CUVAAUDQSA-N. The full InChI is InChI=1S/C36H53N3O5S/c1-8-12-13-22-37(20-9-2)34(43)31-36-19-18-35(7,45-36)29(30(36)33(42)39(31)27(24-40)23-25(5)6)32(41)38(21-10-3)26-14-16-28(17-15-26)44-11-4/h9-10,14-17,25,27,29-31,40H,2-3,8,11-13,18-24H2,1,4-7H3/t27?,29-,30+,31?,35+,36?/m1/s1.

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

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 639.90 g/mol, XLogP of 5.70, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).