ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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

C30H50N2O5S — CID 23728342

IUPACethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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
SMILESC=CCN(C(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC(C)C12S3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C30H50N2O5S/c1-11-13-31(29(9,10)17-28(6,7)8)26(35)24-30-19(5)15-21(38-30)22(27(36)37-12-2)23(30)25(34)32(24)20(16-33)14-18(3)4/h11,18-24,33H,1,12-17H2,2-10H3/t19?,20-,21-,22+,23+,24?,30?/m1/s1
InChIKeyZYGMSRULKVUYHC-FABZFTTASA-N
MW550.81 g/mol
LogP4.52
Rot. Bonds11

About ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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

ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 23728342) has the molecular formula C30H50N2O5S and a molecular weight of 550.81 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 Nameethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 CID23728342
Molecular FormulaC30H50N2O5S
Molecular Weight550.81 g/mol
Exact Mass550.34
IUPAC Nameethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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
SMILESC=CCN(C(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC(C)C12S3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C30H50N2O5S/c1-11-13-31(29(9,10)17-28(6,7)8)26(35)24-30-19(5)15-21(38-30)22(27(36)37-12-2)23(30)25(34)32(24)20(16-33)14-18(3)4/h11,18-24,33H,1,12-17H2,2-10H3/t19?,20-,21-,22+,23+,24?,30?/m1/s1
InChIKeyZYGMSRULKVUYHC-FABZFTTASA-N
XLogP4.52
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.81
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 23728342) is ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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=CCN(C(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC(C)C12S3)C(C)(C)CC(C)(C)C.
What is the InChIKey of ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 ZYGMSRULKVUYHC-FABZFTTASA-N. The full InChI is InChI=1S/C30H50N2O5S/c1-11-13-31(29(9,10)17-28(6,7)8)26(35)24-30-19(5)15-21(38-30)22(27(36)37-12-2)23(30)25(34)32(24)20(16-33)14-18(3)4/h11,18-24,33H,1,12-17H2,2-10H3/t19?,20-,21-,22+,23+,24?,30?/m1/s1.
What are the key properties of ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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?
ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 550.81 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 23728342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).