2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid

C39H63N3O9S — CID 154593292

IUPAC2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1CC2CC1C1CCCC21)C(=O)OCCOCCCSc1ncn[nH]1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C39H63N3O9S/c1-10-37(7,33(47)51-35(2,3)4)22-38(8,30(43)44)23-39(9,32(46)49-17-16-48-15-12-18-52-34-40-24-41-42-34)21-36(5,6)31(45)50-29-20-25-19-28(29)27-14-11-13-26(25)27/h24-29H,10-23H2,1-9H3,(H,43,44)(H,40,41,42)
InChIKeyNFODKUXIBVLHSK-UHFFFAOYSA-N
MW750.01 g/mol
LogP7.27
Rot. Bonds20

About 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid

2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid (PubChem CID 154593292) has the molecular formula C39H63N3O9S and a molecular weight of 750.01 g/mol. Its IUPAC name is 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid.

Molecular Properties

Compound Name2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid
PubChem CID154593292
Molecular FormulaC39H63N3O9S
Molecular Weight750.01 g/mol
Exact Mass749.43
IUPAC Name2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1CC2CC1C1CCCC21)C(=O)OCCOCCCSc1ncn[nH]1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C39H63N3O9S/c1-10-37(7,33(47)51-35(2,3)4)22-38(8,30(43)44)23-39(9,32(46)49-17-16-48-15-12-18-52-34-40-24-41-42-34)21-36(5,6)31(45)50-29-20-25-19-28(29)27-14-11-13-26(25)27/h24-29H,10-23H2,1-9H3,(H,43,44)(H,40,41,42)
InChIKeyNFODKUXIBVLHSK-UHFFFAOYSA-N
XLogP7.27
TPSA167.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.01
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid with MolForge

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Related Compounds

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CID 157075945
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CID 174404217
butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 157231105
3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 118260606
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CID 89374528
4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684368

Frequently Asked Questions

What is the IUPAC name of 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid?
The IUPAC name of 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid (CID 154593292) is 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid.
What is the SMILES notation for 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid?
The canonical SMILES for 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid is CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1CC2CC1C1CCCC21)C(=O)OCCOCCCSc1ncn[nH]1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid?
The InChIKey is NFODKUXIBVLHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N3O9S/c1-10-37(7,33(47)51-35(2,3)4)22-38(8,30(43)44)23-39(9,32(46)49-17-16-48-15-12-18-52-34-40-24-41-42-34)21-36(5,6)31(45)50-29-20-25-19-28(29)27-14-11-13-26(25)27/h24-29H,10-23H2,1-9H3,(H,43,44)(H,40,41,42).
What are the key properties of 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid?
2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid has a molecular weight of 750.01 g/mol, XLogP of 7.27, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-oxo-4-[2-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]ethoxycarbonyl]-7-(8-tricyclo[5.2.1.02,6]decanyloxy)heptanoic acid is sourced from PubChem (CID 154593292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).