ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide

C27H51N9O4 — CID 142489192

IUPACethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide
SMILESCC.CCCCCC(=O)NCCCNC(=O)CCNc1nc(C)nc(NCCC(=O)NCCCNC(=O)CC)n1
InChIInChI=1S/C25H45N9O4.C2H6/c1-4-6-7-10-21(36)27-14-9-16-29-23(38)12-18-31-25-33-19(3)32-24(34-25)30-17-11-22(37)28-15-8-13-26-20(35)5-2;1-2/h4-18H2,1-3H3,(H,26,35)(H,27,36)(H,28,37)(H,29,38)(H2,30,31,32,33,34);1-2H3
InChIKeyCOLFVQLGPUOFEZ-UHFFFAOYSA-N
MW565.76 g/mol
LogP2.05
Rot. Bonds21

About ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide

ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide (PubChem CID 142489192) has the molecular formula C27H51N9O4 and a molecular weight of 565.76 g/mol. Its IUPAC name is ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide.

Molecular Properties

Compound Nameethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide
PubChem CID142489192
Molecular FormulaC27H51N9O4
Molecular Weight565.76 g/mol
Exact Mass565.41
IUPAC Nameethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide
SMILESCC.CCCCCC(=O)NCCCNC(=O)CCNc1nc(C)nc(NCCC(=O)NCCCNC(=O)CC)n1
InChIInChI=1S/C25H45N9O4.C2H6/c1-4-6-7-10-21(36)27-14-9-16-29-23(38)12-18-31-25-33-19(3)32-24(34-25)30-17-11-22(37)28-15-8-13-26-20(35)5-2;1-2/h4-18H2,1-3H3,(H,26,35)(H,27,36)(H,28,37)(H,29,38)(H2,30,31,32,33,34);1-2H3
InChIKeyCOLFVQLGPUOFEZ-UHFFFAOYSA-N
XLogP2.05
TPSA179.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide?
The IUPAC name of ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide (CID 142489192) is ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide.
What is the SMILES notation for ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide?
The canonical SMILES for ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide is CC.CCCCCC(=O)NCCCNC(=O)CCNc1nc(C)nc(NCCC(=O)NCCCNC(=O)CC)n1.
What is the InChIKey of ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide?
The InChIKey is COLFVQLGPUOFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N9O4.C2H6/c1-4-6-7-10-21(36)27-14-9-16-29-23(38)12-18-31-25-33-19(3)32-24(34-25)30-17-11-22(37)28-15-8-13-26-20(35)5-2;1-2/h4-18H2,1-3H3,(H,26,35)(H,27,36)(H,28,37)(H,29,38)(H2,30,31,32,33,34);1-2H3.
What are the key properties of ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide?
ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide has a molecular weight of 565.76 g/mol, XLogP of 2.05, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[3-[[4-methyl-6-[[3-oxo-3-[3-(propanoylamino)propylamino]propyl]amino]-1,3,5-triazin-2-yl]amino]propanoylamino]propyl]hexanamide is sourced from PubChem (CID 142489192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).