[(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate

C19H26F3N9O7S2 — CID 137424958

IUPAC[(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate
SMILESNC[C@H](CNS(=O)(=O)c1ccc(N2CCN3CCOCC3C2)c(-c2nn[nH]n2)c1S(N)(=O)=O)OC(=O)C(F)(F)F
InChIInChI=1S/C19H26F3N9O7S2/c20-19(21,22)18(32)38-12(7-23)8-25-40(35,36)14-2-1-13(31-4-3-30-5-6-37-10-11(30)9-31)15(16(14)39(24,33)34)17-26-28-29-27-17/h1-2,11-12,25H,3-10,23H2,(H2,24,33,34)(H,26,27,28,29)/t11?,12-/m1/s1
InChIKeyNHKAQVPCFZUXQX-PIJUOVFKSA-N
MW613.60 g/mol
LogP-2.25
Rot. Bonds9

About [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate

[(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 137424958) has the molecular formula C19H26F3N9O7S2 and a molecular weight of 613.60 g/mol. Its IUPAC name is [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID137424958
Molecular FormulaC19H26F3N9O7S2
Molecular Weight613.60 g/mol
Exact Mass613.13
IUPAC Name[(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate
SMILESNC[C@H](CNS(=O)(=O)c1ccc(N2CCN3CCOCC3C2)c(-c2nn[nH]n2)c1S(N)(=O)=O)OC(=O)C(F)(F)F
InChIInChI=1S/C19H26F3N9O7S2/c20-19(21,22)18(32)38-12(7-23)8-25-40(35,36)14-2-1-13(31-4-3-30-5-6-37-10-11(30)9-31)15(16(14)39(24,33)34)17-26-28-29-27-17/h1-2,11-12,25H,3-10,23H2,(H2,24,33,34)(H,26,27,28,29)/t11?,12-/m1/s1
InChIKeyNHKAQVPCFZUXQX-PIJUOVFKSA-N
XLogP-2.25
TPSA228.82 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.60
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate (CID 137424958) is [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate is NC[C@H](CNS(=O)(=O)c1ccc(N2CCN3CCOCC3C2)c(-c2nn[nH]n2)c1S(N)(=O)=O)OC(=O)C(F)(F)F.
What is the InChIKey of [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is NHKAQVPCFZUXQX-PIJUOVFKSA-N. The full InChI is InChI=1S/C19H26F3N9O7S2/c20-19(21,22)18(32)38-12(7-23)8-25-40(35,36)14-2-1-13(31-4-3-30-5-6-37-10-11(30)9-31)15(16(14)39(24,33)34)17-26-28-29-27-17/h1-2,11-12,25H,3-10,23H2,(H2,24,33,34)(H,26,27,28,29)/t11?,12-/m1/s1.
What are the key properties of [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate?
[(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 613.60 g/mol, XLogP of -2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137424958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).