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

C28H40BrN3O4S — CID 23812957

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

(5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812957) has the molecular formula C28H40BrN3O4S and a molecular weight of 594.62 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812957
• Molecular Formula: C28H40BrN3O4S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 593.19
• IUPAC Name: (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-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)Nc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)NC(C)(C)CC(C)(C)C
• InChI: InChI=1S/C28H40BrN3O4S/c1-7-17(14-33)32-22(24(35)31-27(5,6)15-26(2,3)4)28-13-18(29)21(37-28)19(20(28)25(32)36)23(34)30-16-11-9-8-10-12-16/h8-12,17-22,33H,7,13-15H2,1-6H3,(H,30,34)(H,31,35)/t17?,18?,19-,20-,21-,22?,28?/m0/s1
• InChIKey: USNURTDHOSECTM-LSKYBMIGSA-N
• XLogP: 4.19
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812957) is (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-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)Nc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)NC(C)(C)CC(C)(C)C.

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

The InChIKey is USNURTDHOSECTM-LSKYBMIGSA-N. The full InChI is InChI=1S/C28H40BrN3O4S/c1-7-17(14-33)32-22(24(35)31-27(5,6)15-26(2,3)4)28-13-18(29)21(37-28)19(20(28)25(32)36)23(34)30-16-11-9-8-10-12-16/h8-12,17-22,33H,7,13-15H2,1-6H3,(H,30,34)(H,31,35)/t17?,18?,19-,20-,21-,22?,28?/m0/s1.

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

(5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 594.62 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).