hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H54N2O5S — CID 25089812

About hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25089812) has the molecular formula C33H54N2O5S and a molecular weight of 590.87 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25089812
• Molecular Formula: C33H54N2O5S
• Molecular Weight: 590.87 g/mol
• Exact Mass: 590.38
• IUPAC Name: hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@H]1S3
• InChI: InChI=1S/C33H54N2O5S/c1-10-13-14-15-19-40-30(39)25-24-16-17-33(41-24)26(25)28(37)35(23(20-36)22(4)12-3)27(33)29(38)34(18-11-2)32(8,9)21-31(5,6)7/h10-11,22-27,36H,1-2,12-21H2,3-9H3/t22-,23-,24+,25-,26-,27?,33?/m0/s1
• InChIKey: SMBCUQRMGRPNRH-DAGJVTMFSA-N
• XLogP: 5.61
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.87
LogP ≤ 5	5.61
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,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25089812) is hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@H]1S3.

What is the InChIKey of hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SMBCUQRMGRPNRH-DAGJVTMFSA-N. The full InChI is InChI=1S/C33H54N2O5S/c1-10-13-14-15-19-40-30(39)25-24-16-17-33(41-24)26(25)28(37)35(23(20-36)22(4)12-3)27(33)29(38)34(18-11-2)32(8,9)21-31(5,6)7/h10-11,22-27,36H,1-2,12-21H2,3-9H3/t22-,23-,24+,25-,26-,27?,33?/m0/s1.

What are the key properties of hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 590.87 g/mol, XLogP of 5.61, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25089812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).