but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23752637) has the molecular formula C28H44N2O5S and a molecular weight of 520.74 g/mol. Its IUPAC name is but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23752637
Molecular Formula	C28H44N2O5S
Molecular Weight	520.74 g/mol
Exact Mass	520.30
IUPAC Name	but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(C)S3
InChI	InChI=1S/C28H44N2O5S/c1-7-9-19-35-25(34)21-20-23(32)29(17-12-10-11-13-18-31)22(28(20)15-14-27(21,6)36-28)24(33)30(16-8-2)26(3,4)5/h7-8,20-22,31H,1-2,9-19H2,3-6H3/t20-,21-,22?,27+,28?/m0/s1
InChIKey	TVOYHFXTSCPKOK-GOUOJDFBSA-N
XLogP	3.95
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.74
LogP ≤ 5	3.95
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23752637) is but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(C)S3.

What is the InChIKey of but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is TVOYHFXTSCPKOK-GOUOJDFBSA-N. The full InChI is InChI=1S/C28H44N2O5S/c1-7-9-19-35-25(34)21-20-23(32)29(17-12-10-11-13-18-31)22(28(20)15-14-27(21,6)36-28)24(33)30(16-8-2)26(3,4)5/h7-8,20-22,31H,1-2,9-19H2,3-6H3/t20-,21-,22?,27+,28?/m0/s1.

What are the key properties of but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 520.74 g/mol, XLogP of 3.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23752637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).