(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C24H39N3O4S — CID 23953225

IUPAC(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NC3CCCCC3)C23CC[C@@]1(C)S3
InChIInChI=1S/C24H39N3O4S/c1-23-12-13-24(32-23)18(17(23)20(29)25-2)22(31)27(14-8-3-4-9-15-28)19(24)21(30)26-16-10-6-5-7-11-16/h16-19,28H,3-15H2,1-2H3,(H,25,29)(H,26,30)/t17-,18-,19?,23+,24?/m0/s1
InChIKeyWKVNVGCDCQBYJG-TUMHKSBJSA-N
MW465.66 g/mol
LogP2.22
Rot. Bonds9

About (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953225) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23953225
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Name(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NC3CCCCC3)C23CC[C@@]1(C)S3
InChIInChI=1S/C24H39N3O4S/c1-23-12-13-24(32-23)18(17(23)20(29)25-2)22(31)27(14-8-3-4-9-15-28)19(24)21(30)26-16-10-6-5-7-11-16/h16-19,28H,3-15H2,1-2H3,(H,25,29)(H,26,30)/t17-,18-,19?,23+,24?/m0/s1
InChIKeyWKVNVGCDCQBYJG-TUMHKSBJSA-N
XLogP2.22
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869474
ethyl (5S,6R,7S)-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751680
(5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980922
(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091241
(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841253
(5S,6S,7R)-2-N-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812372
(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840826
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925148
(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925397
ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809911
(5S,6R,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091209
ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894667

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953225) is (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NC3CCCCC3)C23CC[C@@]1(C)S3.
What is the InChIKey of (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WKVNVGCDCQBYJG-TUMHKSBJSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-23-12-13-24(32-23)18(17(23)20(29)25-2)22(31)27(14-8-3-4-9-15-28)19(24)21(30)26-16-10-6-5-7-11-16/h16-19,28H,3-15H2,1-2H3,(H,25,29)(H,26,30)/t17-,18-,19?,23+,24?/m0/s1.
What are the key properties of (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 465.66 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).