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

C26H30N2O5S — CID 23809865

IUPACethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)Nc2ccc4ccccc4c2)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C26H30N2O5S/c1-2-33-25(32)20-19-11-12-26(34-19)21(20)24(31)28(13-5-6-14-29)22(26)23(30)27-18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-10,15,19-22,29H,2,5-6,11-14H2,1H3,(H,27,30)/t19-,20+,21-,22?,26?/m0/s1
InChIKeyUNYFTQMGVXLRQH-ZWADRTAASA-N
MW482.60 g/mol
LogP3.21
Rot. Bonds8

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

ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809865) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23809865
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Nameethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)Nc2ccc4ccccc4c2)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C26H30N2O5S/c1-2-33-25(32)20-19-11-12-26(34-19)21(20)24(31)28(13-5-6-14-29)22(26)23(30)27-18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-10,15,19-22,29H,2,5-6,11-14H2,1H3,(H,27,30)/t19-,20+,21-,22?,26?/m0/s1
InChIKeyUNYFTQMGVXLRQH-ZWADRTAASA-N
XLogP3.21
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838545
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
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783294
ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083697
ethyl (5S,6S,7R)-2-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089214
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925098
(5S,6R,7S)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812290
(5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754376
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754335
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897425
(5S,6S,7R)-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812570
(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953086

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809865) is ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-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,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-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]2CCC3(S2)C(C(=O)Nc2ccc4ccccc4c2)N(CCCCO)C(=O)[C@H]13.
What is the InChIKey of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is UNYFTQMGVXLRQH-ZWADRTAASA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-2-33-25(32)20-19-11-12-26(34-19)21(20)24(31)28(13-5-6-14-29)22(26)23(30)27-18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-10,15,19-22,29H,2,5-6,11-14H2,1H3,(H,27,30)/t19-,20+,21-,22?,26?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).