ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950528) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23950528
Molecular Formula	C29H36N2O5S
Molecular Weight	524.68 g/mol
Exact Mass	524.23
IUPAC Name	ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-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(CCCCCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@@]1(C)S3
InChI	InChI=1S/C29H36N2O5S/c1-3-36-27(35)23-22-26(34)31(16-8-4-5-9-17-32)24(29(22)15-14-28(23,2)37-29)25(33)30-21-13-12-19-10-6-7-11-20(19)18-21/h6-7,10-13,18,22-24,32H,3-5,8-9,14-17H2,1-2H3,(H,30,33)/t22-,23-,24?,28+,29?/m0/s1
InChIKey	CROYEIRBRZSPNC-PFINFNDISA-N
XLogP	4.38
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950528) is ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-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(CCCCCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@@]1(C)S3.

What is the InChIKey of ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is CROYEIRBRZSPNC-PFINFNDISA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-3-36-27(35)23-22-26(34)31(16-8-4-5-9-17-32)24(29(22)15-14-28(23,2)37-29)25(33)30-21-13-12-19-10-6-7-11-20(19)18-21/h6-7,10-13,18,22-24,32H,3-5,8-9,14-17H2,1-2H3,(H,30,33)/t22-,23-,24?,28+,29?/m0/s1.

What are the key properties of ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 524.68 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).