N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)

C46H72F12N10O10S2 — CID 56954126

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H68N10O2S2.4C2HF3O2/c1-29-31(51-37(41)45-29)23-21-27-43-35(39)47-33(49)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-34(50)48-36(40)44-28-22-24-32-30(2)46-38(42)52-32;4*3-2(4,5)1(6)7/h3-28H2,1-2H3,(H2,41,45)(H2,42,46)(H3,39,43,47,49)(H3,40,44,48,50);4*(H,6,7)
InChIKeyMYPXLSJOIPVUJR-UHFFFAOYSA-N
MW1217.25 g/mol
LogP10.14
Rot. Bonds29

About N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56954126) has the molecular formula C46H72F12N10O10S2 and a molecular weight of 1217.25 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID56954126
Molecular FormulaC46H72F12N10O10S2
Molecular Weight1217.25 g/mol
Exact Mass1216.47
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H68N10O2S2.4C2HF3O2/c1-29-31(51-37(41)45-29)23-21-27-43-35(39)47-33(49)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-34(50)48-36(40)44-28-22-24-32-30(2)46-38(42)52-32;4*3-2(4,5)1(6)7/h3-28H2,1-2H3,(H2,41,45)(H2,42,46)(H3,39,43,47,49)(H3,40,44,48,50);4*(H,6,7)
InChIKeyMYPXLSJOIPVUJR-UHFFFAOYSA-N
XLogP10.14
TPSA361.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.25
LogP ≤ 510.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56954126) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is MYPXLSJOIPVUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N10O2S2.4C2HF3O2/c1-29-31(51-37(41)45-29)23-21-27-43-35(39)47-33(49)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-34(50)48-36(40)44-28-22-24-32-30(2)46-38(42)52-32;4*3-2(4,5)1(6)7/h3-28H2,1-2H3,(H2,41,45)(H2,42,46)(H3,39,43,47,49)(H3,40,44,48,50);4*(H,6,7).
What are the key properties of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1217.25 g/mol, XLogP of 10.14, 29 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56954126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).