methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate

C25H33N3O6S — CID 90784287

IUPACmethyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)CCC=Cc1ccc(cc1)S(=O)(=O)N2
InChIInChI=1S/C25H33N3O6S/c1-34-25(31)21-15-19-16-28(21)24(30)23(18-8-3-2-4-9-18)26-22(29)10-6-5-7-17-11-13-20(14-12-17)35(32,33)27-19/h5,7,11-14,18-19,21,23,27H,2-4,6,8-10,15-16H2,1H3,(H,26,29)/t19-,21?,23?/m1/s1
InChIKeyVLRIXEBBUGUFNS-VWRAKTAISA-N
MW503.62 g/mol
LogP1.98
Rot. Bonds2

About methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate

methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate (PubChem CID 90784287) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate
PubChem CID90784287
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Namemethyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)CCC=Cc1ccc(cc1)S(=O)(=O)N2
InChIInChI=1S/C25H33N3O6S/c1-34-25(31)21-15-19-16-28(21)24(30)23(18-8-3-2-4-9-18)26-22(29)10-6-5-7-17-11-13-20(14-12-17)35(32,33)27-19/h5,7,11-14,18-19,21,23,27H,2-4,6,8-10,15-16H2,1H3,(H,26,29)/t19-,21?,23?/m1/s1
InChIKeyVLRIXEBBUGUFNS-VWRAKTAISA-N
XLogP1.98
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate?
The IUPAC name of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate (CID 90784287) is methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate.
What is the SMILES notation for methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate?
The canonical SMILES for methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate is COC(=O)C1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)CCC=Cc1ccc(cc1)S(=O)(=O)N2.
What is the InChIKey of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate?
The InChIKey is VLRIXEBBUGUFNS-VWRAKTAISA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-34-25(31)21-15-19-16-28(21)24(30)23(18-8-3-2-4-9-18)26-22(29)10-6-5-7-17-11-13-20(14-12-17)35(32,33)27-19/h5,7,11-14,18-19,21,23,27H,2-4,6,8-10,15-16H2,1H3,(H,26,29)/t19-,21?,23?/m1/s1.
What are the key properties of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate?
methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate is sourced from PubChem (CID 90784287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).