(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

C27H46BrN3O4S — CID 23925875

IUPAC(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
SMILESCCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCCO)C(=O)[C@H]13
InChIInChI=1S/C27H46BrN3O4S/c1-7-12-29-22(33)18-19-24(35)31(13-10-8-9-11-14-32)21(27(19)15-17(28)20(18)36-27)23(34)30-26(5,6)16-25(2,3)4/h17-21,32H,7-16H2,1-6H3,(H,29,33)(H,30,34)/t17?,18-,19+,20-,21?,27?/m1/s1
InChIKeyCJZLZCRKTLZTSF-KCRFOGGVSA-N
MW588.65 g/mol
LogP3.86
Rot. Bonds12

About (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

(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 (PubChem CID 23925875) has the molecular formula C27H46BrN3O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23925875
Molecular FormulaC27H46BrN3O4S
Molecular Weight588.65 g/mol
Exact Mass587.24
IUPAC Name(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
SMILESCCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCCO)C(=O)[C@H]13
InChIInChI=1S/C27H46BrN3O4S/c1-7-12-29-22(33)18-19-24(35)31(13-10-8-9-11-14-32)21(27(19)15-17(28)20(18)36-27)23(34)30-26(5,6)16-25(2,3)4/h17-21,32H,7-16H2,1-6H3,(H,29,33)(H,30,34)/t17?,18-,19+,20-,21?,27?/m1/s1
InChIKeyCJZLZCRKTLZTSF-KCRFOGGVSA-N
XLogP3.86
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.65
LogP ≤ 53.86
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
(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-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-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
(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,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
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,7R)-2-N-tert-butyl-3-(5-hydroxypentyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080637
(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897658
(5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091204
ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781076
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC(C)(C)CC(C)(C)C)N(CCCCCCO)C(=O)[C@H]13.
What is the InChIKey of (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?
The InChIKey is CJZLZCRKTLZTSF-KCRFOGGVSA-N. The full InChI is InChI=1S/C27H46BrN3O4S/c1-7-12-29-22(33)18-19-24(35)31(13-10-8-9-11-14-32)21(27(19)15-17(28)20(18)36-27)23(34)30-26(5,6)16-25(2,3)4/h17-21,32H,7-16H2,1-6H3,(H,29,33)(H,30,34)/t17?,18-,19+,20-,21?,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.65 g/mol, XLogP of 3.86, 12 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-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 is sourced from PubChem (CID 23925875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).