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

C25H34BrN3O4S — CID 23812968

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

(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812968) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812968
• Molecular Formula: C25H34BrN3O4S
• Molecular Weight: 552.54 g/mol
• Exact Mass: 551.15
• IUPAC Name: (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C25H34BrN3O4S/c1-4-8-14(2)28-23(32)21-25-11-17(26)20(34-25)18(19(25)24(33)29(21)15(3)13-30)22(31)27-12-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-21,30H,4,8,11-13H2,1-3H3,(H,27,31)(H,28,32)/t14?,15-,17?,18-,19+,20-,21?,25?/m1/s1
• InChIKey: SWFXSZUELPTQTA-RKNNTHHYSA-N
• XLogP: 2.45
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	2.45
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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812968) is (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br.

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

The InChIKey is SWFXSZUELPTQTA-RKNNTHHYSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-4-8-14(2)28-23(32)21-25-11-17(26)20(34-25)18(19(25)24(33)29(21)15(3)13-30)22(31)27-12-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-21,30H,4,8,11-13H2,1-3H3,(H,27,31)(H,28,32)/t14?,15-,17?,18-,19+,20-,21?,25?/m1/s1.

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

(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 552.54 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).