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

C34H40BrN3O5S — CID 23925699

About (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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 23925699) has the molecular formula C34H40BrN3O5S and a molecular weight of 682.68 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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: 23925699
• Molecular Formula: C34H40BrN3O5S
• Molecular Weight: 682.68 g/mol
• Exact Mass: 681.19
• IUPAC Name: (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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)C(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3SC12CC3Br)c1ccc(OC)cc1
• InChI: InChI=1S/C34H40BrN3O5S/c1-6-17-36(22-11-9-8-10-12-22)31(40)27-28-32(41)38(26(20-39)21(3)4)30(34(28)19-25(35)29(27)44-34)33(42)37(18-7-2)23-13-15-24(43-5)16-14-23/h6-16,21,25-30,39H,1-2,17-20H2,3-5H3/t25?,26-,27-,28-,29-,30?,34?/m0/s1
• InChIKey: JSENQTCOBBZECH-RRCFUWOGSA-N
• XLogP: 4.91
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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 23925699) is (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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)C(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3SC12CC3Br)c1ccc(OC)cc1.

What is the InChIKey of (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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 JSENQTCOBBZECH-RRCFUWOGSA-N. The full InChI is InChI=1S/C34H40BrN3O5S/c1-6-17-36(22-11-9-8-10-12-22)31(40)27-28-32(41)38(26(20-39)21(3)4)30(34(28)19-25(35)29(27)44-34)33(42)37(18-7-2)23-13-15-24(43-5)16-14-23/h6-16,21,25-30,39H,1-2,17-20H2,3-5H3/t25?,26-,27-,28-,29-,30?,34?/m0/s1.

What are the key properties of (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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 682.68 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-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 23925699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).