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

C22H28BrN3O4S — CID 23813107

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

(5S,6S,7S)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813107) has the molecular formula C22H28BrN3O4S and a molecular weight of 510.45 g/mol. Its IUPAC name is (5S,6S,7S)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-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)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23813107
• Molecular Formula: C22H28BrN3O4S
• Molecular Weight: 510.45 g/mol
• Exact Mass: 509.10
• IUPAC Name: (5S,6S,7S)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC2(CC3Br)C1C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H28BrN3O4S/c1-3-13(11-27)26-18(20(29)25-10-12-7-5-4-6-8-12)22-9-14(23)17(31-22)15(19(28)24-2)16(22)21(26)30/h4-8,13-18,27H,3,9-11H2,1-2H3,(H,24,28)(H,25,29)/t13-,14?,15+,16-,17+,18?,22?/m0/s1
• InChIKey: KKOBCMCEZCBRHV-DQCDYIGGSA-N
• XLogP: 1.28
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	1.28
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)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-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)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813107) is (5S,6S,7S)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-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)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-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)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC2(CC3Br)C1C(=O)NCc1ccccc1.

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

The InChIKey is KKOBCMCEZCBRHV-DQCDYIGGSA-N. The full InChI is InChI=1S/C22H28BrN3O4S/c1-3-13(11-27)26-18(20(29)25-10-12-7-5-4-6-8-12)22-9-14(23)17(31-22)15(19(28)24-2)16(22)21(26)30/h4-8,13-18,27H,3,9-11H2,1-2H3,(H,24,28)(H,25,29)/t13-,14?,15+,16-,17+,18?,22?/m0/s1.

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

(5S,6S,7S)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-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 510.45 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-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 23813107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).