ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-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

About ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-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)-1-hydroxy-4-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 25089230) has the molecular formula C28H45N3O6S and a molecular weight of 551.75 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-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)-1-hydroxy-4-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	25089230
Molecular Formula	C28H45N3O6S
Molecular Weight	551.75 g/mol
Exact Mass	551.30
IUPAC Name	ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-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)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@@H]3CC(C)C12S3
InChI	InChI=1S/C28H45N3O6S/c1-6-8-30(10-9-29-11-13-36-14-12-29)26(34)24-28-19(5)16-21(38-28)22(27(35)37-7-2)23(28)25(33)31(24)20(17-32)15-18(3)4/h6,18-24,32H,1,7-17H2,2-5H3/t19?,20-,21+,22-,23+,24?,28?/m1/s1
InChIKey	CJCOZJOCDWZTBX-SQTJMSSPSA-N
XLogP	1.64
TPSA	99.62 Å²
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-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)-1-hydroxy-4-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 25089230) is ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-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)-1-hydroxy-4-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)-1-hydroxy-4-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)CC(C)C)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)-1-hydroxy-4-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 CJCOZJOCDWZTBX-SQTJMSSPSA-N. The full InChI is InChI=1S/C28H45N3O6S/c1-6-8-30(10-9-29-11-13-36-14-12-29)26(34)24-28-19(5)16-21(38-28)22(27(35)37-7-2)23(28)25(33)31(24)20(17-32)15-18(3)4/h6,18-24,32H,1,7-17H2,2-5H3/t19?,20-,21+,22-,23+,24?,28?/m1/s1.

What are the key properties of ethyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-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)-1-hydroxy-4-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)-1-hydroxy-4-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 25089230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).