ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23780999) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23780999
Molecular Formula	C24H31N5O5S
Molecular Weight	501.61 g/mol
Exact Mass	501.20
IUPAC Name	ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NCn3nnc4ccccc43)C23S[C@@H]1CC3C
InChI	InChI=1S/C24H31N5O5S/c1-3-34-23(33)18-17-12-14(2)24(35-17)19(18)22(32)28(10-6-7-11-30)20(24)21(31)25-13-29-16-9-5-4-8-15(16)26-27-29/h4-5,8-9,14,17-20,30H,3,6-7,10-13H2,1-2H3,(H,25,31)/t14?,17-,18+,19+,20?,24?/m1/s1
InChIKey	FPCROFFXUIYZKR-DAPUXCDXSA-N
XLogP	1.18
TPSA	126.65 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780999) is ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NCn3nnc4ccccc43)C23S[C@@H]1CC3C.

What is the InChIKey of ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is FPCROFFXUIYZKR-DAPUXCDXSA-N. The full InChI is InChI=1S/C24H31N5O5S/c1-3-34-23(33)18-17-12-14(2)24(35-17)19(18)22(32)28(10-6-7-11-30)20(24)21(31)25-13-29-16-9-5-4-8-15(16)26-27-29/h4-5,8-9,14,17-20,30H,3,6-7,10-13H2,1-2H3,(H,25,31)/t14?,17-,18+,19+,20?,24?/m1/s1.

What are the key properties of ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23780999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).