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

C27H37BrN4O5S — CID 23925847

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

(5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925847) has the molecular formula C27H37BrN4O5S and a molecular weight of 609.59 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925847
• Molecular Formula: C27H37BrN4O5S
• Molecular Weight: 609.59 g/mol
• Exact Mass: 608.17
• IUPAC Name: (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC(C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H]3SC2(CC3Br)C1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C27H37BrN4O5S/c1-16(2)19(15-33)32-23(25(35)29-8-9-31-10-12-37-13-11-31)27-14-18(28)22(38-27)20(21(27)26(32)36)24(34)30-17-6-4-3-5-7-17/h3-7,16,18-23,33H,8-15H2,1-2H3,(H,29,35)(H,30,34)/t18?,19-,20+,21-,22+,23?,27?/m0/s1
• InChIKey: XUOBJKHSFXQNOA-ZOMYIUQWSA-N
• XLogP: 1.55
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	1.55
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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925847) is (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H]3SC2(CC3Br)C1C(=O)NCCN1CCOCC1.

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

The InChIKey is XUOBJKHSFXQNOA-ZOMYIUQWSA-N. The full InChI is InChI=1S/C27H37BrN4O5S/c1-16(2)19(15-33)32-23(25(35)29-8-9-31-10-12-37-13-11-31)27-14-18(28)22(38-27)20(21(27)26(32)36)24(34)30-17-6-4-3-5-7-17/h3-7,16,18-23,33H,8-15H2,1-2H3,(H,29,35)(H,30,34)/t18?,19-,20+,21-,22+,23?,27?/m0/s1.

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

(5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 609.59 g/mol, XLogP of 1.55, 9 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-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).