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

C29H35N3O4S — CID 23897463

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

(5S,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897463) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897463
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: (5S,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCNC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)CCC12S3
• InChI: InChI=1S/C29H35N3O4S/c1-3-4-17-30-26(35)24-29-16-15-28(2,37-29)22(25(34)31-20-13-9-6-10-14-20)23(29)27(36)32(24)21(18-33)19-11-7-5-8-12-19/h5-14,21-24,33H,3-4,15-18H2,1-2H3,(H,30,35)(H,31,34)/t21-,22+,23+,24?,28-,29?/m1/s1
• InChIKey: NVQHITLYTGYYJI-WBHRJRJKSA-N
• XLogP: 3.76
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	3.76
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)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897463) is (5S,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@]3(C)CCC12S3.

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

The InChIKey is NVQHITLYTGYYJI-WBHRJRJKSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-3-4-17-30-26(35)24-29-16-15-28(2,37-29)22(25(34)31-20-13-9-6-10-14-20)23(29)27(36)32(24)21(18-33)19-11-7-5-8-12-19/h5-14,21-24,33H,3-4,15-18H2,1-2H3,(H,30,35)(H,31,34)/t21-,22+,23+,24?,28-,29?/m1/s1.

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

(5S,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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 521.68 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23897463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).