hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H46N2O5S — CID 25088721

About hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25088721) has the molecular formula C29H46N2O5S and a molecular weight of 534.76 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25088721
• Molecular Formula: C29H46N2O5S
• Molecular Weight: 534.76 g/mol
• Exact Mass: 534.31
• IUPAC Name: hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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)CCCCC)N(C(CC)CO)C(=O)[C@H]13
• InChI: InChI=1S/C29H46N2O5S/c1-6-10-12-14-17-36-28(35)23-22-18-20(5)29(37-22)24(23)26(33)31(21(9-4)19-32)25(29)27(34)30(15-8-3)16-13-11-7-2/h6,8,20-25,32H,1,3,7,9-19H2,2,4-5H3/t20?,21?,22-,23+,24-,25?,29?/m0/s1
• InChIKey: FKQRBSHZMNQJSL-SJODMKELSA-N
• XLogP: 4.20
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.76
LogP ≤ 5	4.20
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-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25088721) is hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-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)CCCCC)N(C(CC)CO)C(=O)[C@H]13.

What is the InChIKey of hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is FKQRBSHZMNQJSL-SJODMKELSA-N. The full InChI is InChI=1S/C29H46N2O5S/c1-6-10-12-14-17-36-28(35)23-22-18-20(5)29(37-22)24(23)26(33)31(21(9-4)19-32)25(29)27(34)30(15-8-3)16-13-11-7-2/h6,8,20-25,32H,1,3,7,9-19H2,2,4-5H3/t20?,21?,22-,23+,24-,25?,29?/m0/s1.

What are the key properties of hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 534.76 g/mol, XLogP of 4.20, 16 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-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25088721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).