(5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C21H34BrN3O4S — CID 23981567

About (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981567) has the molecular formula C21H34BrN3O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23981567
• Molecular Formula: C21H34BrN3O4S
• Molecular Weight: 504.49 g/mol
• Exact Mass: 503.15
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC2(CC3Br)C1C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H34BrN3O4S/c1-7-10(2)12(9-26)25-16(18(28)24-20(3,4)5)21-8-11(22)15(30-21)13(17(27)23-6)14(21)19(25)29/h10-16,26H,7-9H2,1-6H3,(H,23,27)(H,24,28)/t10-,11?,12-,13+,14-,15+,16?,21?/m0/s1
• InChIKey: GMFYQQABITWFAP-XCIRCZPRSA-N
• XLogP: 1.52
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	1.52
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,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981567) is (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-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-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

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

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

The InChIKey is GMFYQQABITWFAP-XCIRCZPRSA-N. The full InChI is InChI=1S/C21H34BrN3O4S/c1-7-10(2)12(9-26)25-16(18(28)24-20(3,4)5)21-8-11(22)15(30-21)13(17(27)23-6)14(21)19(25)29/h10-16,26H,7-9H2,1-6H3,(H,23,27)(H,24,28)/t10-,11?,12-,13+,14-,15+,16?,21?/m0/s1.

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

(5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 504.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).