(5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H49N3O4S — CID 25092913

About (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25092913) has the molecular formula C30H49N3O4S and a molecular weight of 547.81 g/mol. Its IUPAC name is (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 25092913
• Molecular Formula: C30H49N3O4S
• Molecular Weight: 547.81 g/mol
• Exact Mass: 547.34
• IUPAC Name: (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@H]3CCC12S3
• InChI: InChI=1S/C30H49N3O4S/c1-5-9-12-20-32(19-8-4)29(37)26-30-16-15-23(38-30)24(27(35)31(17-6-2)18-7-3)25(30)28(36)33(26)21-13-10-11-14-22-34/h6,8,23-26,34H,2,4-5,7,9-22H2,1,3H3/t23-,24+,25+,26?,30?/m1/s1
• InChIKey: BKJZFRBKFCRFPM-AZJVQQCOSA-N
• XLogP: 4.26
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.81
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25092913) is (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@H]3CCC12S3.

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

The InChIKey is BKJZFRBKFCRFPM-AZJVQQCOSA-N. The full InChI is InChI=1S/C30H49N3O4S/c1-5-9-12-20-32(19-8-4)29(37)26-30-16-15-23(38-30)24(27(35)31(17-6-2)18-7-3)25(30)28(36)33(26)21-13-10-11-14-22-34/h6,8,23-26,34H,2,4-5,7,9-22H2,1,3H3/t23-,24+,25+,26?,30?/m1/s1.

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

(5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 547.81 g/mol, XLogP of 4.26, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25092913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).