(5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H44BrN3O5S — CID 23925677

About (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925677) has the molecular formula C36H44BrN3O5S and a molecular weight of 710.74 g/mol. Its IUPAC name is (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925677
• Molecular Formula: C36H44BrN3O5S
• Molecular Weight: 710.74 g/mol
• Exact Mass: 709.22
• IUPAC Name: (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C36H44BrN3O5S/c1-6-17-38(21-24-11-9-8-10-12-24)33(42)29-30-34(43)40(26(22-41)19-23(3)4)32(36(30)20-28(37)31(29)46-36)35(44)39(18-7-2)25-13-15-27(45-5)16-14-25/h6-16,23,26,28-32,41H,1-2,17-22H2,3-5H3/t26-,28?,29+,30+,31+,32?,36?/m1/s1
• InChIKey: VRPYCAQANSEXGN-XUNARGECSA-N
• XLogP: 5.30
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.74
LogP ≤ 5	5.30
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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925677) is (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1S3.

What is the InChIKey of (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is VRPYCAQANSEXGN-XUNARGECSA-N. The full InChI is InChI=1S/C36H44BrN3O5S/c1-6-17-38(21-24-11-9-8-10-12-24)33(42)29-30-34(43)40(26(22-41)19-23(3)4)32(36(30)20-28(37)31(29)46-36)35(44)39(18-7-2)25-13-15-27(45-5)16-14-25/h6-16,23,26,28-32,41H,1-2,17-22H2,3-5H3/t26-,28?,29+,30+,31+,32?,36?/m1/s1.

What are the key properties of (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-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 710.74 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-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 23925677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).