(5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H35BrClN3O4S — CID 23869860

About (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869860) has the molecular formula C26H35BrClN3O4S and a molecular weight of 601.01 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869860
• Molecular Formula: C26H35BrClN3O4S
• Molecular Weight: 601.01 g/mol
• Exact Mass: 599.12
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2c(C)cccc2Cl)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13
• InChI: InChI=1S/C26H35BrClN3O4S/c1-5-10-29-23(33)18-19-25(35)31(17(12-32)13(3)6-2)22(26(19)11-15(27)21(18)36-26)24(34)30-20-14(4)8-7-9-16(20)28/h7-9,13,15,17-19,21-22,32H,5-6,10-12H2,1-4H3,(H,29,33)(H,30,34)/t13-,15?,17-,18+,19-,21+,22?,26?/m0/s1
• InChIKey: LCXZOUOWBHAMCP-JOCOGGQLSA-N
• XLogP: 3.98
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.01
LogP ≤ 5	3.98
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)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869860) is (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2c(C)cccc2Cl)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13.

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

The InChIKey is LCXZOUOWBHAMCP-JOCOGGQLSA-N. The full InChI is InChI=1S/C26H35BrClN3O4S/c1-5-10-29-23(33)18-19-25(35)31(17(12-32)13(3)6-2)22(26(19)11-15(27)21(18)36-26)24(34)30-20-14(4)8-7-9-16(20)28/h7-9,13,15,17-19,21-22,32H,5-6,10-12H2,1-4H3,(H,29,33)(H,30,34)/t13-,15?,17-,18+,19-,21+,22?,26?/m0/s1.

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

(5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 601.01 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).