(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

C26H35N3O4S — CID 23952988

IUPAC(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
SMILESO=C(NC1CCCCC1)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C26H35N3O4S/c30-15-7-14-29-22(24(32)28-18-10-5-2-6-11-18)26-13-12-19(34-26)20(21(26)25(29)33)23(31)27-16-17-8-3-1-4-9-17/h1,3-4,8-9,18-22,30H,2,5-7,10-16H2,(H,27,31)(H,28,32)/t19-,20+,21-,22?,26?/m0/s1
InChIKeyFBWSKWCFNABYSW-ZWADRTAASA-N
MW485.65 g/mol
LogP2.23
Rot. Bonds8

About (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

(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 (PubChem CID 23952988) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23952988
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name(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
SMILESO=C(NC1CCCCC1)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C26H35N3O4S/c30-15-7-14-29-22(24(32)28-18-10-5-2-6-11-18)26-13-12-19(34-26)20(21(26)25(29)33)23(31)27-16-17-8-3-1-4-9-17/h1,3-4,8-9,18-22,30H,2,5-7,10-16H2,(H,27,31)(H,28,32)/t19-,20+,21-,22?,26?/m0/s1
InChIKeyFBWSKWCFNABYSW-ZWADRTAASA-N
XLogP2.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(5S,6R,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980944
(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925402
(5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980991
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925114
(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869139
(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)-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,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783726
(5S,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925385
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869192
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1CCCCC1)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3.
What is the InChIKey of (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?
The InChIKey is FBWSKWCFNABYSW-ZWADRTAASA-N. The full InChI is InChI=1S/C26H35N3O4S/c30-15-7-14-29-22(24(32)28-18-10-5-2-6-11-18)26-13-12-19(34-26)20(21(26)25(29)33)23(31)27-16-17-8-3-1-4-9-17/h1,3-4,8-9,18-22,30H,2,5-7,10-16H2,(H,27,31)(H,28,32)/t19-,20+,21-,22?,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.65 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23952988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).