but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C32H37BrN2O5S — CID 23951621

About but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951621) has the molecular formula C32H37BrN2O5S and a molecular weight of 641.63 g/mol. Its IUPAC name is but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23951621
• Molecular Formula: C32H37BrN2O5S
• Molecular Weight: 641.63 g/mol
• Exact Mass: 640.16
• IUPAC Name: but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C32H37BrN2O5S/c1-3-5-18-40-31(39)25-26-29(37)35(16-9-6-10-17-36)28(32(26)20-24(33)27(25)41-32)30(38)34(15-4-2)23-14-13-21-11-7-8-12-22(21)19-23/h3-4,7-8,11-14,19,24-28,36H,1-2,5-6,9-10,15-18,20H2/t24?,25-,26+,27-,28?,32?/m1/s1
• InChIKey: GNKUUMRMHIBAEX-BCOUIRDNSA-N
• XLogP: 5.11
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951621) is but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCCCCO)C(=O)[C@H]13.

What is the InChIKey of but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is GNKUUMRMHIBAEX-BCOUIRDNSA-N. The full InChI is InChI=1S/C32H37BrN2O5S/c1-3-5-18-40-31(39)25-26-29(37)35(16-9-6-10-17-36)28(32(26)20-24(33)27(25)41-32)30(38)34(15-4-2)23-14-13-21-11-7-8-12-22(21)19-23/h3-4,7-8,11-14,19,24-28,36H,1-2,5-6,9-10,15-18,20H2/t24?,25-,26+,27-,28?,32?/m1/s1.

What are the key properties of but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 641.63 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).