(5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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

C28H44BrN3O4S — CID 23783974

About (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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 23783974) has the molecular formula C28H44BrN3O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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: 23783974
• Molecular Formula: C28H44BrN3O4S
• Molecular Weight: 598.65 g/mol
• Exact Mass: 597.22
• IUPAC Name: (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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(C)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)CCCCC)N(CCCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C28H44BrN3O4S/c1-5-8-11-16-31(15-7-3)27(36)24-28-19-20(29)23(37-28)21(25(34)30(4)14-6-2)22(28)26(35)32(24)17-12-9-10-13-18-33/h6-7,20-24,33H,2-3,5,8-19H2,1,4H3/t20?,21-,22+,23-,24?,28?/m1/s1
• InChIKey: OBUONLRVABNKDA-MKDXIPDRSA-N
• XLogP: 3.85
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	3.85
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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 23783974) is (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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(C)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)CCCCC)N(CCCCCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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 OBUONLRVABNKDA-MKDXIPDRSA-N. The full InChI is InChI=1S/C28H44BrN3O4S/c1-5-8-11-16-31(15-7-3)27(36)24-28-19-20(29)23(37-28)21(25(34)30(4)14-6-2)22(28)26(35)32(24)17-12-9-10-13-18-33/h6-7,20-24,33H,2-3,5,8-19H2,1,4H3/t20?,21-,22+,23-,24?,28?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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 598.65 g/mol, XLogP of 3.85, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-6-N-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 23783974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).