(5S,6S,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H46BrN3O4S — CID 23841695

About (5S,6S,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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 23841695) has the molecular formula C29H46BrN3O4S and a molecular weight of 612.68 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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: 23841695
• Molecular Formula: C29H46BrN3O4S
• Molecular Weight: 612.68 g/mol
• Exact Mass: 611.24
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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(CCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C29H46BrN3O4S/c1-5-9-17-32(16-8-4)28(37)25-29-20-21(30)24(38-29)22(26(35)31(14-6-2)15-7-3)23(29)27(36)33(25)18-12-10-11-13-19-34/h6,8,21-25,34H,2,4-5,7,9-20H2,1,3H3/t21?,22-,23+,24-,25?,29?/m1/s1
• InChIKey: QLRAKZOQOAILQY-BYMNLNLBSA-N
• XLogP: 4.24
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	4.24
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-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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 23841695) is (5S,6S,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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(CCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@H]3SC12CC3Br.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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 QLRAKZOQOAILQY-BYMNLNLBSA-N. The full InChI is InChI=1S/C29H46BrN3O4S/c1-5-9-17-32(16-8-4)28(37)25-29-20-21(30)24(38-29)22(26(35)31(14-6-2)15-7-3)23(29)27(36)33(25)18-12-10-11-13-19-34/h6,8,21-25,34H,2,4-5,7,9-20H2,1,3H3/t21?,22-,23+,24-,25?,29?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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 612.68 g/mol, XLogP of 4.24, 17 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-2-N-butyl-3-(6-hydroxyhexyl)-4-oxo-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 23841695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).