(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H39N3O4S — CID 23812184

About (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812184) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812184
• Molecular Formula: C31H39N3O4S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1cccc(C)c1NC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12S3
• InChI: InChI=1S/C31H39N3O4S/c1-18(2)16-22(17-35)34-26(28(37)33-25-19(3)10-9-11-20(25)4)31-15-14-30(5,39-31)23(24(31)29(34)38)27(36)32-21-12-7-6-8-13-21/h6-13,18,22-24,26,35H,14-17H2,1-5H3,(H,32,36)(H,33,37)/t22-,23-,24+,26?,30+,31?/m1/s1
• InChIKey: AZLZZBKFJJWJLI-WOTFMDOPSA-N
• XLogP: 4.77
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812184) is (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(C)c1NC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12S3.

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

The InChIKey is AZLZZBKFJJWJLI-WOTFMDOPSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-18(2)16-22(17-35)34-26(28(37)33-25-19(3)10-9-11-20(25)4)31-15-14-30(5,39-31)23(24(31)29(34)38)27(36)32-21-12-7-6-8-13-21/h6-13,18,22-24,26,35H,14-17H2,1-5H3,(H,32,36)(H,33,37)/t22-,23-,24+,26?,30+,31?/m1/s1.

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

(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 549.74 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).