(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H37N3O4S — CID 23898069

About (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898069) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23898069
• Molecular Formula: C30H37N3O4S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.25
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CC(C)C2(S3)C1C(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C30H37N3O4S/c1-5-21(16-34)33-26(28(36)32-22-13-17(2)11-12-18(22)3)30-19(4)14-23(38-30)24(25(30)29(33)37)27(35)31-15-20-9-7-6-8-10-20/h6-13,19,21,23-26,34H,5,14-16H2,1-4H3,(H,31,35)(H,32,36)/t19?,21?,23-,24+,25+,26?,30?/m1/s1
• InChIKey: GWWPRPSXSADMFS-YLEBRNCBSA-N
• XLogP: 3.67
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898069) is (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CC(C)C2(S3)C1C(=O)Nc1cc(C)ccc1C.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is GWWPRPSXSADMFS-YLEBRNCBSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-5-21(16-34)33-26(28(36)32-22-13-17(2)11-12-18(22)3)30-19(4)14-23(38-30)24(25(30)29(33)37)27(35)31-15-20-9-7-6-8-10-20/h6-13,19,21,23-26,34H,5,14-16H2,1-4H3,(H,31,35)(H,32,36)/t19?,21?,23-,24+,25+,26?,30?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 535.71 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23898069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).