ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H45N3O6S — CID 25080416

About ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25080416) has the molecular formula C28H45N3O6S and a molecular weight of 551.75 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25080416
• Molecular Formula: C28H45N3O6S
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.30
• IUPAC Name: ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(CCN1CCOCC1)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3
• InChI: InChI=1S/C28H45N3O6S/c1-6-9-30(11-10-29-12-14-36-15-13-29)26(34)24-28-19(5)16-21(38-28)22(27(35)37-8-3)23(28)25(33)31(24)20(17-32)18(4)7-2/h6,18-24,32H,1,7-17H2,2-5H3/t18-,19?,20-,21-,22+,23-,24?,28?/m0/s1
• InChIKey: VSPLRRGILHJERY-SUNASWEFSA-N
• XLogP: 1.64
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25080416) is ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCN1CCOCC1)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3.

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

The InChIKey is VSPLRRGILHJERY-SUNASWEFSA-N. The full InChI is InChI=1S/C28H45N3O6S/c1-6-9-30(11-10-29-12-14-36-15-13-29)26(34)24-28-19(5)16-21(38-28)22(27(35)37-8-3)23(28)25(33)31(24)20(17-32)18(4)7-2/h6,18-24,32H,1,7-17H2,2-5H3/t18-,19?,20-,21-,22+,23-,24?,28?/m0/s1.

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

ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 551.75 g/mol, XLogP of 1.64, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25080416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).