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

C24H31BrN6O5 — CID 23982243

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

(5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23982243) has the molecular formula C24H31BrN6O5 and a molecular weight of 563.45 g/mol. Its IUPAC name is (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23982243
• Molecular Formula: C24H31BrN6O5
• Molecular Weight: 563.45 g/mol
• Exact Mass: 562.15
• IUPAC Name: (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)NCn3nnc4ccccc43)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C24H31BrN6O5/c1-3-9-26-21(33)17-18-23(35)31(13(4-2)11-32)20(24(18)10-14(25)19(17)36-24)22(34)27-12-30-16-8-6-5-7-15(16)28-29-30/h5-8,13-14,17-20,32H,3-4,9-12H2,1-2H3,(H,26,33)(H,27,34)/t13?,14?,17-,18-,19-,20?,24?/m0/s1
• InChIKey: TYBFLPCOCJTIAX-PCFMDOKTSA-N
• XLogP: 0.55
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	0.55
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 (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23982243) is (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)NCn3nnc4ccccc43)C23CC(Br)[C@@H]1O3.

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

The InChIKey is TYBFLPCOCJTIAX-PCFMDOKTSA-N. The full InChI is InChI=1S/C24H31BrN6O5/c1-3-9-26-21(33)17-18-23(35)31(13(4-2)11-32)20(24(18)10-14(25)19(17)36-24)22(34)27-12-30-16-8-6-5-7-15(16)28-29-30/h5-8,13-14,17-20,32H,3-4,9-12H2,1-2H3,(H,26,33)(H,27,34)/t13?,14?,17-,18-,19-,20?,24?/m0/s1.

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

(5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 563.45 g/mol, XLogP of 0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23982243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).