(5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C21H33BrN4O5S — CID 23897919

About (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897919) has the molecular formula C21H33BrN4O5S and a molecular weight of 533.49 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897919
• Molecular Formula: C21H33BrN4O5S
• Molecular Weight: 533.49 g/mol
• Exact Mass: 532.14
• IUPAC Name: (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC2(CC3Br)C1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H33BrN4O5S/c1-3-12(11-27)26-17(19(29)24-4-5-25-6-8-31-9-7-25)21-10-13(22)16(32-21)14(18(28)23-2)15(21)20(26)30/h12-17,27H,3-11H2,1-2H3,(H,23,28)(H,24,29)/t12?,13?,14-,15+,16-,17?,21?/m1/s1
• InChIKey: JWEMIZGFCHKSFJ-QOJUUSBVSA-N
• XLogP: -0.58
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897919) is (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC2(CC3Br)C1C(=O)NCCN1CCOCC1.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is JWEMIZGFCHKSFJ-QOJUUSBVSA-N. The full InChI is InChI=1S/C21H33BrN4O5S/c1-3-12(11-27)26-17(19(29)24-4-5-25-6-8-31-9-7-25)21-10-13(22)16(32-21)14(18(28)23-2)15(21)20(26)30/h12-17,27H,3-11H2,1-2H3,(H,23,28)(H,24,29)/t12?,13?,14-,15+,16-,17?,21?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 533.49 g/mol, XLogP of -0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).