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

C30H40F12N10O10S2 — CID 56953886

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCC(=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/C22H36N10O2S2.4C2HF3O2/c1-13-15(35-21(25)29-13)7-5-11-27-19(23)31-17(33)9-3-4-10-18(34)32-20(24)28-12-6-8-16-14(2)30-22(26)36-16;4*3-2(4,5)1(6)7/h3-12H2,1-2H3,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34);4*(H,6,7)
InChIKeyFUCWXLYEWLBYNX-UHFFFAOYSA-N
MW992.82 g/mol
LogP3.90
Rot. Bonds13

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56953886) has the molecular formula C30H40F12N10O10S2 and a molecular weight of 992.82 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide;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]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID56953886
Molecular FormulaC30H40F12N10O10S2
Molecular Weight992.82 g/mol
Exact Mass992.22
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCC(=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/C22H36N10O2S2.4C2HF3O2/c1-13-15(35-21(25)29-13)7-5-11-27-19(23)31-17(33)9-3-4-10-18(34)32-20(24)28-12-6-8-16-14(2)30-22(26)36-16;4*3-2(4,5)1(6)7/h3-12H2,1-2H3,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34);4*(H,6,7)
InChIKeyFUCWXLYEWLBYNX-UHFFFAOYSA-N
XLogP3.90
TPSA361.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.82
LogP ≤ 53.90
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]hexanediamide;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]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56953886) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide;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]hexanediamide;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]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid) is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCC(=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]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is FUCWXLYEWLBYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N10O2S2.4C2HF3O2/c1-13-15(35-21(25)29-13)7-5-11-27-19(23)31-17(33)9-3-4-10-18(34)32-20(24)28-12-6-8-16-14(2)30-22(26)36-16;4*3-2(4,5)1(6)7/h3-12H2,1-2H3,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34);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]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 992.82 g/mol, XLogP of 3.90, 13 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]hexanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56953886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).