(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

C22H35N3O4S — CID 25091241

IUPAC(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
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NC3CCCCC3)C23CC[C@H]1S3
InChIInChI=1S/C22H35N3O4S/c1-23-19(27)16-15-10-11-22(30-15)17(16)21(29)25(12-6-3-7-13-26)18(22)20(28)24-14-8-4-2-5-9-14/h14-18,26H,2-13H2,1H3,(H,23,27)(H,24,28)/t15-,16+,17+,18?,22?/m1/s1
InChIKeyKGRSDXXRBUBAGW-QRQVBILGSA-N
MW437.61 g/mol
LogP1.44
Rot. Bonds8

About (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

(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 (PubChem CID 25091241) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25091241
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name(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
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NC3CCCCC3)C23CC[C@H]1S3
InChIInChI=1S/C22H35N3O4S/c1-23-19(27)16-15-10-11-22(30-15)17(16)21(29)25(12-6-3-7-13-26)18(22)20(28)24-14-8-4-2-5-9-14/h14-18,26H,2-13H2,1H3,(H,23,27)(H,24,28)/t15-,16+,17+,18?,22?/m1/s1
InChIKeyKGRSDXXRBUBAGW-QRQVBILGSA-N
XLogP1.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 51.44
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-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(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-(cyclohexylcarbamoyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089214
(5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091226
(5S,6R,7S)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090185
(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952988
(5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092651
(5S,6R,7S)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092117
(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
(5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25081701
(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080640
(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)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953236

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NC3CCCCC3)C23CC[C@H]1S3.
What is the InChIKey of (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?
The InChIKey is KGRSDXXRBUBAGW-QRQVBILGSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-23-19(27)16-15-10-11-22(30-15)17(16)21(29)25(12-6-3-7-13-26)18(22)20(28)24-14-8-4-2-5-9-14/h14-18,26H,2-13H2,1H3,(H,23,27)(H,24,28)/t15-,16+,17+,18?,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.61 g/mol, XLogP of 1.44, 8 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-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25091241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).