2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid

C35H38N6O9S — CID 20707473

IUPAC2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C(=O)O)cc3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C35H38N6O9S/c1-19-17-21(3)29(22(4)18-19)49-34(44)27-28(36-5)32(50-35(45)40-13-15-48-16-14-40)41-31(27)37-30(38-41)23-9-11-24(12-10-23)51(46,47)39-25-8-6-7-20(2)26(25)33(42)43/h6-12,19,21-22,29,39H,13-18H2,1-4H3,(H,37,38)(H,42,43)
InChIKeyAXALHRZXBWUJKT-UHFFFAOYSA-N
MW718.79 g/mol
LogP5.75
Rot. Bonds8

About 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid

2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid (PubChem CID 20707473) has the molecular formula C35H38N6O9S and a molecular weight of 718.79 g/mol. Its IUPAC name is 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid
PubChem CID20707473
Molecular FormulaC35H38N6O9S
Molecular Weight718.79 g/mol
Exact Mass718.24
IUPAC Name2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C(=O)O)cc3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C35H38N6O9S/c1-19-17-21(3)29(22(4)18-19)49-34(44)27-28(36-5)32(50-35(45)40-13-15-48-16-14-40)41-31(27)37-30(38-41)23-9-11-24(12-10-23)51(46,47)39-25-8-6-7-20(2)26(25)33(42)43/h6-12,19,21-22,29,39H,13-18H2,1-4H3,(H,37,38)(H,42,43)
InChIKeyAXALHRZXBWUJKT-UHFFFAOYSA-N
XLogP5.75
TPSA185.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.79
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid?
The IUPAC name of 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid (CID 20707473) is 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid?
The canonical SMILES for 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C(=O)O)cc3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid?
The InChIKey is AXALHRZXBWUJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O9S/c1-19-17-21(3)29(22(4)18-19)49-34(44)27-28(36-5)32(50-35(45)40-13-15-48-16-14-40)41-31(27)37-30(38-41)23-9-11-24(12-10-23)51(46,47)39-25-8-6-7-20(2)26(25)33(42)43/h6-12,19,21-22,29,39H,13-18H2,1-4H3,(H,37,38)(H,42,43).
What are the key properties of 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid?
2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid has a molecular weight of 718.79 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-isocyano-5-(morpholine-4-carbonyloxy)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]sulfonylamino]-6-methylbenzoic acid is sourced from PubChem (CID 20707473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).