(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H36ClN3O4S — CID 23869516

About (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869516) has the molecular formula C32H36ClN3O4S and a molecular weight of 594.18 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869516
• Molecular Formula: C32H36ClN3O4S
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.21
• IUPAC Name: (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@H]3CCC12S3)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H36ClN3O4S/c1-3-18-34(23-10-6-5-7-11-23)29(38)26-25-16-17-32(41-25)27(26)30(39)36(20-8-9-21-37)28(32)31(40)35(19-4-2)24-14-12-22(33)13-15-24/h3-7,10-15,25-28,37H,1-2,8-9,16-21H2/t25-,26+,27+,28?,32?/m1/s1
• InChIKey: XERQJSYAFJFVAK-ZYKBGAOESA-N
• XLogP: 4.94
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869516) is (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@H]3CCC12S3)c1ccc(Cl)cc1.

What is the InChIKey of (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is XERQJSYAFJFVAK-ZYKBGAOESA-N. The full InChI is InChI=1S/C32H36ClN3O4S/c1-3-18-34(23-10-6-5-7-11-23)29(38)26-25-16-17-32(41-25)27(26)30(39)36(20-8-9-21-37)28(32)31(40)35(19-4-2)24-14-12-22(33)13-15-24/h3-7,10-15,25-28,37H,1-2,8-9,16-21H2/t25-,26+,27+,28?,32?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 594.18 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).