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

C32H44BrN3O4S — CID 23925739

About (5S,6R,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-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-(4-hydroxybutyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925739) has the molecular formula C32H44BrN3O4S and a molecular weight of 646.69 g/mol. Its IUPAC name is (5S,6R,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-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-(4-hydroxybutyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925739
• Molecular Formula: C32H44BrN3O4S
• Molecular Weight: 646.69 g/mol
• Exact Mass: 645.22
• IUPAC Name: (5S,6R,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3SC12CC3Br
• InChI: InChI=1S/C32H44BrN3O4S/c1-4-7-11-18-34(16-5-2)31(40)28-32-21-24(33)27(41-32)25(26(32)30(39)36(28)19-12-13-20-37)29(38)35(17-6-3)22-23-14-9-8-10-15-23/h5-6,8-10,14-15,24-28,37H,2-4,7,11-13,16-22H2,1H3/t24?,25-,26-,27-,28?,32?/m0/s1
• InChIKey: QEAAEBQXCQYWPA-VQWOVJBJSA-N
• XLogP: 4.64
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	4.64
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': '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-(4-hydroxybutyl)-4-oxo-2-N-pentyl-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-(4-hydroxybutyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925739) is (5S,6R,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-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-(4-hydroxybutyl)-4-oxo-2-N-pentyl-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-(4-hydroxybutyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3SC12CC3Br.

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

The InChIKey is QEAAEBQXCQYWPA-VQWOVJBJSA-N. The full InChI is InChI=1S/C32H44BrN3O4S/c1-4-7-11-18-34(16-5-2)31(40)28-32-21-24(33)27(41-32)25(26(32)30(39)36(28)19-12-13-20-37)29(38)35(17-6-3)22-23-14-9-8-10-15-23/h5-6,8-10,14-15,24-28,37H,2-4,7,11-13,16-22H2,1H3/t24?,25-,26-,27-,28?,32?/m0/s1.

What are the key properties of (5S,6R,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-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-(4-hydroxybutyl)-4-oxo-2-N-pentyl-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 646.69 g/mol, XLogP of 4.64, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-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 23925739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).