hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C32H38N2O5S — CID 23781866

About hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781866) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-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: hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781866
• Molecular Formula: C32H38N2O5S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCO)C(=O)[C@H]13
• InChI: InChI=1S/C32H38N2O5S/c1-4-6-7-10-18-39-31(38)26-25-19-21(3)32(40-25)27(26)29(36)34(16-17-35)28(32)30(37)33(15-5-2)24-14-13-22-11-8-9-12-23(22)20-24/h4-5,8-9,11-14,20-21,25-28,35H,1-2,6-7,10,15-19H2,3H3/t21?,25-,26+,27-,28?,32?/m0/s1
• InChIKey: RRAYNIMBXSVADQ-YGPVABPCSA-N
• XLogP: 4.59
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	4.59
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-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 hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781866) is hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-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 hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-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 hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(CCO)C(=O)[C@H]13.

What is the InChIKey of hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-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 RRAYNIMBXSVADQ-YGPVABPCSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-4-6-7-10-18-39-31(38)26-25-19-21(3)32(40-25)27(26)29(36)34(16-17-35)28(32)30(37)33(15-5-2)24-14-13-22-11-8-9-12-23(22)20-24/h4-5,8-9,11-14,20-21,25-28,35H,1-2,6-7,10,15-19H2,3H3/t21?,25-,26+,27-,28?,32?/m0/s1.

What are the key properties of hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-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 562.73 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-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 23781866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).