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

C44H68F12N10O10S2 — CID 56954230

IUPACN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1.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/C36H64N10O2S2.4C2HF3O2/c37-33(41-25-19-21-29-27-43-35(39)49-29)45-31(47)23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24-32(48)46-34(38)42-26-20-22-30-28-44-36(40)50-30;4*3-2(4,5)1(6)7/h27-28H,1-26H2,(H2,39,43)(H2,40,44)(H3,37,41,45,47)(H3,38,42,46,48);4*(H,6,7)
InChIKeyZEZVUKMVPCDQNM-UHFFFAOYSA-N
MW1189.20 g/mol
LogP9.53
Rot. Bonds29

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

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56954230) has the molecular formula C44H68F12N10O10S2 and a molecular weight of 1189.20 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID56954230
Molecular FormulaC44H68F12N10O10S2
Molecular Weight1189.20 g/mol
Exact Mass1188.44
IUPAC NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1.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/C36H64N10O2S2.4C2HF3O2/c37-33(41-25-19-21-29-27-43-35(39)49-29)45-31(47)23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24-32(48)46-34(38)42-26-20-22-30-28-44-36(40)50-30;4*3-2(4,5)1(6)7/h27-28H,1-26H2,(H2,39,43)(H2,40,44)(H3,37,41,45,47)(H3,38,42,46,48);4*(H,6,7)
InChIKeyZEZVUKMVPCDQNM-UHFFFAOYSA-N
XLogP9.53
TPSA361.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.20
LogP ≤ 59.53
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'}

Analyze N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) 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 N,N'-bis[N'-[3-(2-amino-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-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56954230) is N,N'-bis[N'-[3-(2-amino-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-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-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) is N/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1.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-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZEZVUKMVPCDQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N10O2S2.4C2HF3O2/c37-33(41-25-19-21-29-27-43-35(39)49-29)45-31(47)23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24-32(48)46-34(38)42-26-20-22-30-28-44-36(40)50-30;4*3-2(4,5)1(6)7/h27-28H,1-26H2,(H2,39,43)(H2,40,44)(H3,37,41,45,47)(H3,38,42,46,48);4*(H,6,7).
What are the key properties of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1189.20 g/mol, XLogP of 9.53, 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-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56954230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).