[2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C42H47N7O11S2 — CID 20707452

IUPAC[2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)Oc4cc(C)ccc4O)c(C)c(NS(=O)(=O)c4cc(C)ccc4O)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C42H47N7O11S2/c1-22-8-10-31(50)33(18-22)60-61(54)46-29-20-28(21-30(27(29)6)47-62(55,56)34-19-23(2)9-11-32(34)51)38-44-39-35(41(52)58-37-25(4)16-24(3)17-26(37)5)36(43-7)40(49(39)45-38)59-42(53)48-12-14-57-15-13-48/h8-11,18-21,24-26,37,46-47,50-51H,12-17H2,1-6H3,(H,44,45)
InChIKeyWRWIMDRFRPBWQI-UHFFFAOYSA-N
MW890.01 g/mol
LogP7.15
Rot. Bonds11

About [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20707452) has the molecular formula C42H47N7O11S2 and a molecular weight of 890.01 g/mol. Its IUPAC name is [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20707452
Molecular FormulaC42H47N7O11S2
Molecular Weight890.01 g/mol
Exact Mass889.28
IUPAC Name[2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)Oc4cc(C)ccc4O)c(C)c(NS(=O)(=O)c4cc(C)ccc4O)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C42H47N7O11S2/c1-22-8-10-31(50)33(18-22)60-61(54)46-29-20-28(21-30(27(29)6)47-62(55,56)34-19-23(2)9-11-32(34)51)38-44-39-35(41(52)58-37-25(4)16-24(3)17-26(37)5)36(43-7)40(49(39)45-38)59-42(53)48-12-14-57-15-13-48/h8-11,18-21,24-26,37,46-47,50-51H,12-17H2,1-6H3,(H,44,45)
InChIKeyWRWIMDRFRPBWQI-UHFFFAOYSA-N
XLogP7.15
TPSA227.48 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.01
LogP ≤ 57.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20707452) is [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)Oc4cc(C)ccc4O)c(C)c(NS(=O)(=O)c4cc(C)ccc4O)c3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is WRWIMDRFRPBWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O11S2/c1-22-8-10-31(50)33(18-22)60-61(54)46-29-20-28(21-30(27(29)6)47-62(55,56)34-19-23(2)9-11-32(34)51)38-44-39-35(41(52)58-37-25(4)16-24(3)17-26(37)5)36(43-7)40(49(39)45-38)59-42(53)48-12-14-57-15-13-48/h8-11,18-21,24-26,37,46-47,50-51H,12-17H2,1-6H3,(H,44,45).
What are the key properties of [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 890.01 g/mol, XLogP of 7.15, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2-hydroxy-5-methylphenoxy)sulfinylamino]-5-[(2-hydroxy-5-methylphenyl)sulfonylamino]-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20707452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).