(5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H44BrN3O4S — CID 23925867

About (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925867) has the molecular formula C32H44BrN3O4S and a molecular weight of 646.69 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925867
• Molecular Formula: C32H44BrN3O4S
• Molecular Weight: 646.69 g/mol
• Exact Mass: 645.22
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C32H44BrN3O4S/c1-6-14-34(15-7-2)29(38)25-26-30(39)36(17-10-9-11-18-37)28(32(26)20-23(33)27(25)41-32)31(40)35(16-8-3)24-19-21(4)12-13-22(24)5/h6,8,12-13,19,23,25-28,37H,1,3,7,9-11,14-18,20H2,2,4-5H3/t23?,25-,26+,27-,28?,32?/m1/s1
• InChIKey: WAWCRXCFFQQJGE-ZVADNYIDSA-N
• XLogP: 4.87
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	4.87
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,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925867) is (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N(CCCCCO)C(=O)[C@H]13.

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

The InChIKey is WAWCRXCFFQQJGE-ZVADNYIDSA-N. The full InChI is InChI=1S/C32H44BrN3O4S/c1-6-14-34(15-7-2)29(38)25-26-30(39)36(17-10-9-11-18-37)28(32(26)20-23(33)27(25)41-32)31(40)35(16-8-3)24-19-21(4)12-13-22(24)5/h6,8,12-13,19,23,25-28,37H,1,3,7,9-11,14-18,20H2,2,4-5H3/t23?,25-,26+,27-,28?,32?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 646.69 g/mol, XLogP of 4.87, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).