[1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate

C26H34F6N12O3S2 — CID 88667880

IUPAC[1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate
SMILESN/C(=N\CC(F)(F)F)Nc1cncc(SCCCCNC(=O)/C=C\C(=O)OC(N)CCCSc2cncc(N/C(N)=N/CC(F)(F)F)n2)n1
InChIInChI=1S/C26H34F6N12O3S2/c27-25(28,29)14-39-23(34)43-17-10-36-12-20(41-17)48-8-2-1-7-38-19(45)5-6-22(46)47-16(33)4-3-9-49-21-13-37-11-18(42-21)44-24(35)40-15-26(30,31)32/h5-6,10-13,16H,1-4,7-9,14-15,33H2,(H,38,45)(H3,34,39,41,43)(H3,35,40,42,44)/b6-5-
InChIKeyOYXLXTNHEPJLKS-WAYWQWQTSA-N
MW740.76 g/mol
LogP2.79
Rot. Bonds18

About [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate

[1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate (PubChem CID 88667880) has the molecular formula C26H34F6N12O3S2 and a molecular weight of 740.76 g/mol. Its IUPAC name is [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate.

Molecular Properties

Compound Name[1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate
PubChem CID88667880
Molecular FormulaC26H34F6N12O3S2
Molecular Weight740.76 g/mol
Exact Mass740.22
IUPAC Name[1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate
SMILESN/C(=N\CC(F)(F)F)Nc1cncc(SCCCCNC(=O)/C=C\C(=O)OC(N)CCCSc2cncc(N/C(N)=N/CC(F)(F)F)n2)n1
InChIInChI=1S/C26H34F6N12O3S2/c27-25(28,29)14-39-23(34)43-17-10-36-12-20(41-17)48-8-2-1-7-38-19(45)5-6-22(46)47-16(33)4-3-9-49-21-13-37-11-18(42-21)44-24(35)40-15-26(30,31)32/h5-6,10-13,16H,1-4,7-9,14-15,33H2,(H,38,45)(H3,34,39,41,43)(H3,35,40,42,44)/b6-5-
InChIKeyOYXLXTNHEPJLKS-WAYWQWQTSA-N
XLogP2.79
TPSA233.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.76
LogP ≤ 52.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate?
The IUPAC name of [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate (CID 88667880) is [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate.
What is the SMILES notation for [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate?
The canonical SMILES for [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate is N/C(=N\CC(F)(F)F)Nc1cncc(SCCCCNC(=O)/C=C\C(=O)OC(N)CCCSc2cncc(N/C(N)=N/CC(F)(F)F)n2)n1.
What is the InChIKey of [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate?
The InChIKey is OYXLXTNHEPJLKS-WAYWQWQTSA-N. The full InChI is InChI=1S/C26H34F6N12O3S2/c27-25(28,29)14-39-23(34)43-17-10-36-12-20(41-17)48-8-2-1-7-38-19(45)5-6-22(46)47-16(33)4-3-9-49-21-13-37-11-18(42-21)44-24(35)40-15-26(30,31)32/h5-6,10-13,16H,1-4,7-9,14-15,33H2,(H,38,45)(H3,34,39,41,43)(H3,35,40,42,44)/b6-5-.
What are the key properties of [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate?
[1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate has a molecular weight of 740.76 g/mol, XLogP of 2.79, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutyl] (Z)-4-oxo-4-[4-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylbutylamino]but-2-enoate is sourced from PubChem (CID 88667880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).