(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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

C34H39BrClN3O4S — CID 23897690

About (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23897690) has the molecular formula C34H39BrClN3O4S and a molecular weight of 701.13 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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: 23897690
• Molecular Formula: C34H39BrClN3O4S
• Molecular Weight: 701.13 g/mol
• Exact Mass: 699.15
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3SC12CC3Br)c1ccc(Cl)cc1
• InChI: InChI=1S/C34H39BrClN3O4S/c1-5-16-37(23-10-8-7-9-11-23)31(41)27-28-32(42)39(25(20-40)18-21(3)4)30(34(28)19-26(35)29(27)44-34)33(43)38(17-6-2)24-14-12-22(36)13-15-24/h5-15,21,25-30,40H,1-2,16-20H2,3-4H3/t25-,26?,27+,28+,29+,30?,34?/m1/s1
• InChIKey: LTRLKWSLBSAGPX-LGFSAZJYSA-N
• XLogP: 5.95
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.13
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23897690) is (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3SC12CC3Br)c1ccc(Cl)cc1.

What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 LTRLKWSLBSAGPX-LGFSAZJYSA-N. The full InChI is InChI=1S/C34H39BrClN3O4S/c1-5-16-37(23-10-8-7-9-11-23)31(41)27-28-32(42)39(25(20-40)18-21(3)4)30(34(28)19-26(35)29(27)44-34)33(43)38(17-6-2)24-14-12-22(36)13-15-24/h5-15,21,25-30,40H,1-2,16-20H2,3-4H3/t25-,26?,27+,28+,29+,30?,34?/m1/s1.

What are the key properties of (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 701.13 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23897690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).