(5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C22H37N3O4S — CID 23840919

About (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840919) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840919
• Molecular Formula: C22H37N3O4S
• Molecular Weight: 439.62 g/mol
• Exact Mass: 439.25
• IUPAC Name: (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)CCC12S3
• InChI: InChI=1S/C22H37N3O4S/c1-7-8-13(4)24-19(28)17-22-10-9-21(5,30-22)15(18(27)23-6)16(22)20(29)25(17)14(11-26)12(2)3/h12-17,26H,7-11H2,1-6H3,(H,23,27)(H,24,28)/t13?,14-,15+,16-,17?,21-,22?/m0/s1
• InChIKey: GCDCQGJWADJECV-YRCIIARISA-N
• XLogP: 1.54
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.62
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840919) is (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)CCC12S3.

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

The InChIKey is GCDCQGJWADJECV-YRCIIARISA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-7-8-13(4)24-19(28)17-22-10-9-21(5,30-22)15(18(27)23-6)16(22)20(29)25(17)14(11-26)12(2)3/h12-17,26H,7-11H2,1-6H3,(H,23,27)(H,24,28)/t13?,14-,15+,16-,17?,21-,22?/m0/s1.

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

(5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 439.62 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).