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

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

prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 25076798) has the molecular formula C28H43N3O6S and a molecular weight of 549.73 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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	prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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	25076798
Molecular Formula	C28H43N3O6S
Molecular Weight	549.73 g/mol
Exact Mass	549.29
IUPAC Name	prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@H]1S3
InChI	InChI=1S/C28H43N3O6S/c1-5-9-30(11-10-29-12-15-36-16-13-29)26(34)24-28-8-7-21(38-28)22(27(35)37-14-6-2)23(28)25(33)31(24)20(18-32)17-19(3)4/h5-6,19-24,32H,1-2,7-18H2,3-4H3/t20-,21-,22+,23+,24?,28?/m1/s1
InChIKey	NMILOWRFUIWIEI-PIXONTAPSA-N
XLogP	1.56
TPSA	99.62 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.73
LogP ≤ 5	1.56
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 prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25076798) is prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@H]1S3.

What is the InChIKey of prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 NMILOWRFUIWIEI-PIXONTAPSA-N. The full InChI is InChI=1S/C28H43N3O6S/c1-5-9-30(11-10-29-12-15-36-16-13-29)26(34)24-28-8-7-21(38-28)22(27(35)37-14-6-2)23(28)25(33)31(24)20(18-32)17-19(3)4/h5-6,19-24,32H,1-2,7-18H2,3-4H3/t20-,21-,22+,23+,24?,28?/m1/s1.

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

prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 549.73 g/mol, XLogP of 1.56, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 25076798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).