(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

C25H35N3O4S — CID 23754899

IUPAC(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
SMILESCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CC(C)C12S3
InChIInChI=1S/C25H35N3O4S/c1-3-4-12-26-23(31)21-25-16(2)15-18(33-25)19(22(30)27-17-10-6-5-7-11-17)20(25)24(32)28(21)13-8-9-14-29/h5-7,10-11,16,18-21,29H,3-4,8-9,12-15H2,1-2H3,(H,26,31)(H,27,30)/t16?,18-,19+,20+,21?,25?/m1/s1
InChIKeyULEXATKUKBAFPT-XWZPZRLSSA-N
MW473.64 g/mol
LogP2.65
Rot. Bonds10

About (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

(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 (PubChem CID 23754899) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23754899
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(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
SMILESCCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CC(C)C12S3
InChIInChI=1S/C25H35N3O4S/c1-3-4-12-26-23(31)21-25-16(2)15-18(33-25)19(22(30)27-17-10-6-5-7-11-17)20(25)24(32)28(21)13-8-9-14-29/h5-7,10-11,16,18-21,29H,3-4,8-9,12-15H2,1-2H3,(H,26,31)(H,27,30)/t16?,18-,19+,20+,21?,25?/m1/s1
InChIKeyULEXATKUKBAFPT-XWZPZRLSSA-N
XLogP2.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.65
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)-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,6S,7R)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926026
(5S,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25081747
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783728
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953886
(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
ethyl (5S,6R,7S)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075091
ethyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078868
(5S,6R,7S)-6-N-benzyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925553
(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-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080659
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841828

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CC(C)C12S3.
What is the InChIKey of (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?
The InChIKey is ULEXATKUKBAFPT-XWZPZRLSSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-3-4-12-26-23(31)21-25-16(2)15-18(33-25)19(22(30)27-17-10-6-5-7-11-17)20(25)24(32)28(21)13-8-9-14-29/h5-7,10-11,16,18-21,29H,3-4,8-9,12-15H2,1-2H3,(H,26,31)(H,27,30)/t16?,18-,19+,20+,21?,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.64 g/mol, XLogP of 2.65, 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)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).