(5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C18H28BrN3O4S — CID 23813070

IUPAC(5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC12CC3Br
InChIInChI=1S/C18H28BrN3O4S/c1-3-4-6-21-16(25)14-18-9-10(19)13(27-18)11(15(24)20-2)12(18)17(26)22(14)7-5-8-23/h10-14,23H,3-9H2,1-2H3,(H,20,24)(H,21,25)/t10?,11-,12+,13-,14?,18?/m1/s1
InChIKeyJGJWISBXDXYOFH-ZVSXXVAUSA-N
MW462.41 g/mol
LogP0.50
Rot. Bonds8

About (5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813070) has the molecular formula C18H28BrN3O4S and a molecular weight of 462.41 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23813070
Molecular FormulaC18H28BrN3O4S
Molecular Weight462.41 g/mol
Exact Mass461.10
IUPAC Name(5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC12CC3Br
InChIInChI=1S/C18H28BrN3O4S/c1-3-4-6-21-16(25)14-18-9-10(19)13(27-18)11(15(24)20-2)12(18)17(26)22(14)7-5-8-23/h10-14,23H,3-9H2,1-2H3,(H,20,24)(H,21,25)/t10?,11-,12+,13-,14?,18?/m1/s1
InChIKeyJGJWISBXDXYOFH-ZVSXXVAUSA-N
XLogP0.50
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,7R)-8-bromo-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 23869773
ethyl (5S,6R,7R)-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-(pentylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894873
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925884
(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897898
(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812920
(5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841701
(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981643
(5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953718
(5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925914
(5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925875
(5S,6R,7R)-8-bromo-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 23812913
(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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813070) is (5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3SC12CC3Br.
What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is JGJWISBXDXYOFH-ZVSXXVAUSA-N. The full InChI is InChI=1S/C18H28BrN3O4S/c1-3-4-6-21-16(25)14-18-9-10(19)13(27-18)11(15(24)20-2)12(18)17(26)22(14)7-5-8-23/h10-14,23H,3-9H2,1-2H3,(H,20,24)(H,21,25)/t10?,11-,12+,13-,14?,18?/m1/s1.
What are the key properties of (5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 462.41 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23813070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).