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

C34H48F12N10O10S2 — CID 56953999

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=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/C26H44N10O2S2.4C2HF3O2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-4-6-8-14-22(38)36-24(28)32-16-10-12-20-18(2)34-26(30)40-20;4*3-2(4,5)1(6)7/h3-16H2,1-2H3,(H2,29,33)(H2,30,34)(H3,27,31,35,37)(H3,28,32,36,38);4*(H,6,7)
InChIKeyUGMDTXWXOZVNER-UHFFFAOYSA-N
MW1048.93 g/mol
LogP5.46
Rot. Bonds17

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56953999) has the molecular formula C34H48F12N10O10S2 and a molecular weight of 1048.93 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;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]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID56953999
Molecular FormulaC34H48F12N10O10S2
Molecular Weight1048.93 g/mol
Exact Mass1048.28
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=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/C26H44N10O2S2.4C2HF3O2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-4-6-8-14-22(38)36-24(28)32-16-10-12-20-18(2)34-26(30)40-20;4*3-2(4,5)1(6)7/h3-16H2,1-2H3,(H2,29,33)(H2,30,34)(H3,27,31,35,37)(H3,28,32,36,38);4*(H,6,7)
InChIKeyUGMDTXWXOZVNER-UHFFFAOYSA-N
XLogP5.46
TPSA361.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001048.93
LogP ≤ 55.46
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-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;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-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;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]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56953999) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;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]decanediamide;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]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=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]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is UGMDTXWXOZVNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N10O2S2.4C2HF3O2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-4-6-8-14-22(38)36-24(28)32-16-10-12-20-18(2)34-26(30)40-20;4*3-2(4,5)1(6)7/h3-16H2,1-2H3,(H2,29,33)(H2,30,34)(H3,27,31,35,37)(H3,28,32,36,38);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]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1048.93 g/mol, XLogP of 5.46, 17 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]decanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56953999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).