methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate

C25H35N3O6S — CID 59907063

IUPACmethyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)CCCCc1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C25H35N3O6S/c1-34-25(31)21-15-19-16-28(21)24(30)23(18-10-3-2-4-11-18)26-22(29)13-6-5-8-17-9-7-12-20(14-17)35(32,33)27-19/h7,9,12,14,18-19,21,23,27H,2-6,8,10-11,13,15-16H2,1H3,(H,26,29)/t19-,21?,23?/m1/s1
InChIKeyAAKSKXIKWSOAMD-VWRAKTAISA-N
MW505.64 g/mol
LogP1.90
Rot. Bonds2

About methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate

methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate (PubChem CID 59907063) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate
PubChem CID59907063
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Namemethyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)CCCCc1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C25H35N3O6S/c1-34-25(31)21-15-19-16-28(21)24(30)23(18-10-3-2-4-11-18)26-22(29)13-6-5-8-17-9-7-12-20(14-17)35(32,33)27-19/h7,9,12,14,18-19,21,23,27H,2-6,8,10-11,13,15-16H2,1H3,(H,26,29)/t19-,21?,23?/m1/s1
InChIKeyAAKSKXIKWSOAMD-VWRAKTAISA-N
XLogP1.90
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-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[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate?
The IUPAC name of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate (CID 59907063) is methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate.
What is the SMILES notation for methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate?
The canonical SMILES for methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate is COC(=O)C1C[C@@H]2CN1C(=O)C(C1CCCCC1)NC(=O)CCCCc1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate?
The InChIKey is AAKSKXIKWSOAMD-VWRAKTAISA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-34-25(31)21-15-19-16-28(21)24(30)23(18-10-3-2-4-11-18)26-22(29)13-6-5-8-17-9-7-12-20(14-17)35(32,33)27-19/h7,9,12,14,18-19,21,23,27H,2-6,8,10-11,13,15-16H2,1H3,(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[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate?
methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2λ6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 1.90, 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[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate is sourced from PubChem (CID 59907063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).