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

C28H41N3O4S — CID 23754268

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

(5S,6S,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754268) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754268
• Molecular Formula: C28H41N3O4S
• Molecular Weight: 515.72 g/mol
• Exact Mass: 515.28
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCCNC(=O)C1N(C(CO)CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12S3
• InChI: InChI=1S/C28H41N3O4S/c1-4-5-9-14-29-26(34)24-28-13-12-21(36-28)22(25(33)30-16-19-10-7-6-8-11-19)23(28)27(35)31(24)20(17-32)15-18(2)3/h6-8,10-11,18,20-24,32H,4-5,9,12-17H2,1-3H3,(H,29,34)(H,30,33)/t20?,21-,22+,23+,24?,28?/m1/s1
• InChIKey: PRRAHWLKWSXWSC-QMAJWLLZSA-N
• XLogP: 3.11
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.72
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6S,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754268) is (5S,6S,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-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-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCCNC(=O)C1N(C(CO)CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12S3.

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

The InChIKey is PRRAHWLKWSXWSC-QMAJWLLZSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-4-5-9-14-29-26(34)24-28-13-12-21(36-28)22(25(33)30-16-19-10-7-6-8-11-19)23(28)27(35)31(24)20(17-32)15-18(2)3/h6-8,10-11,18,20-24,32H,4-5,9,12-17H2,1-3H3,(H,29,34)(H,30,33)/t20?,21-,22+,23+,24?,28?/m1/s1.

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

(5S,6S,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 515.72 g/mol, XLogP of 3.11, 12 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-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).