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

C26H27BrN6O4S — CID 23897675

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

(5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897675) has the molecular formula C26H27BrN6O4S and a molecular weight of 599.51 g/mol. Its IUPAC name is (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897675
• Molecular Formula: C26H27BrN6O4S
• Molecular Weight: 599.51 g/mol
• Exact Mass: 598.10
• IUPAC Name: (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C[C@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)NCn1nnc2ccccc21
• InChI: InChI=1S/C26H27BrN6O4S/c1-14(12-34)33-22(24(36)28-13-32-18-10-6-5-9-17(18)30-31-32)26-11-16(27)21(38-26)19(20(26)25(33)37)23(35)29-15-7-3-2-4-8-15/h2-10,14,16,19-22,34H,11-13H2,1H3,(H,28,36)(H,29,35)/t14-,16?,19+,20+,21+,22?,26?/m1/s1
• InChIKey: WNTQWAIQKYJDJQ-PBMNMROXSA-N
• XLogP: 1.99
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.51
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897675) is (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C[C@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3SC2(CC3Br)C1C(=O)NCn1nnc2ccccc21.

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

The InChIKey is WNTQWAIQKYJDJQ-PBMNMROXSA-N. The full InChI is InChI=1S/C26H27BrN6O4S/c1-14(12-34)33-22(24(36)28-13-32-18-10-6-5-9-17(18)30-31-32)26-11-16(27)21(38-26)19(20(26)25(33)37)23(35)29-15-7-3-2-4-8-15/h2-10,14,16,19-22,34H,11-13H2,1H3,(H,28,36)(H,29,35)/t14-,16?,19+,20+,21+,22?,26?/m1/s1.

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

(5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 599.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).