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

C29H34BrN3O5S — CID 23869763

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

(5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869763) has the molecular formula C29H34BrN3O5S and a molecular weight of 616.58 g/mol. Its IUPAC name is (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869763
• Molecular Formula: C29H34BrN3O5S
• Molecular Weight: 616.58 g/mol
• Exact Mass: 615.14
• IUPAC Name: (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@H]4SC23CC4Br)cc1
• InChI: InChI=1S/C29H34BrN3O5S/c1-38-20-12-10-19(11-13-20)32-27(36)25-29-16-21(30)24(39-29)22(26(35)31-17-18-8-4-2-5-9-18)23(29)28(37)33(25)14-6-3-7-15-34/h2,4-5,8-13,21-25,34H,3,6-7,14-17H2,1H3,(H,31,35)(H,32,36)/t21?,22-,23-,24-,25?,29?/m0/s1
• InChIKey: VIEOBZZRWPFIAO-MDLUKOLOSA-N
• XLogP: 3.58
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869763) is (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is COc1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@H]4SC23CC4Br)cc1.

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

The InChIKey is VIEOBZZRWPFIAO-MDLUKOLOSA-N. The full InChI is InChI=1S/C29H34BrN3O5S/c1-38-20-12-10-19(11-13-20)32-27(36)25-29-16-21(30)24(39-29)22(26(35)31-17-18-8-4-2-5-9-18)23(29)28(37)33(25)14-6-3-7-15-34/h2,4-5,8-13,21-25,34H,3,6-7,14-17H2,1H3,(H,31,35)(H,32,36)/t21?,22-,23-,24-,25?,29?/m0/s1.

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

(5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 616.58 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).