(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

C24H33N3O4S — CID 23812570

IUPAC(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
SMILESCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12S3
InChIInChI=1S/C24H33N3O4S/c1-2-3-13-25-22(30)20-24-12-11-17(32-24)18(21(29)26-16-9-5-4-6-10-16)19(24)23(31)27(20)14-7-8-15-28/h4-6,9-10,17-20,28H,2-3,7-8,11-15H2,1H3,(H,25,30)(H,26,29)/t17-,18+,19+,20?,24?/m1/s1
InChIKeyURYHPDYKMSCSMK-YLIUUORRSA-N
MW459.61 g/mol
LogP2.41
Rot. Bonds10

About (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

(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 (PubChem CID 23812570) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23812570
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(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
SMILESCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12S3
InChIInChI=1S/C24H33N3O4S/c1-2-3-13-25-22(30)20-24-12-11-17(32-24)18(21(29)26-16-9-5-4-6-10-16)19(24)23(31)27(20)14-7-8-15-28/h4-6,9-10,17-20,28H,2-3,7-8,11-15H2,1H3,(H,25,30)(H,26,29)/t17-,18+,19+,20?,24?/m1/s1
InChIKeyURYHPDYKMSCSMK-YLIUUORRSA-N
XLogP2.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,7S)-3-(3-hydroxypropyl)-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952992
(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)-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)-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25079500
(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,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,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,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754304
(5S,6S,7R)-2-N-butyl-3-(4-hydroxybutyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754899
(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,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953447
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(2-hydroxyethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840834

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12S3.
What is the InChIKey of (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?
The InChIKey is URYHPDYKMSCSMK-YLIUUORRSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-2-3-13-25-22(30)20-24-12-11-17(32-24)18(21(29)26-16-9-5-4-6-10-16)19(24)23(31)27(20)14-7-8-15-28/h4-6,9-10,17-20,28H,2-3,7-8,11-15H2,1H3,(H,25,30)(H,26,29)/t17-,18+,19+,20?,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.61 g/mol, XLogP of 2.41, 10 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-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).