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

C30H40F12N10O10S2 — CID 56954128

IUPACN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCC(=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/C22H36N10O2S2.4C2HF3O2/c23-19(27-11-5-7-15-13-29-21(25)35-15)31-17(33)9-3-1-2-4-10-18(34)32-20(24)28-12-6-8-16-14-30-22(26)36-16;4*3-2(4,5)1(6)7/h13-14H,1-12H2,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34);4*(H,6,7)
InChIKeyLPJBRNYVPNEDSM-UHFFFAOYSA-N
MW992.82 g/mol
LogP4.07
Rot. Bonds15

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

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56954128) 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-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID56954128
Molecular FormulaC30H40F12N10O10S2
Molecular Weight992.82 g/mol
Exact Mass992.22
IUPAC NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCC(=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/C22H36N10O2S2.4C2HF3O2/c23-19(27-11-5-7-15-13-29-21(25)35-15)31-17(33)9-3-1-2-4-10-18(34)32-20(24)28-12-6-8-16-14-30-22(26)36-16;4*3-2(4,5)1(6)7/h13-14H,1-12H2,(H2,25,29)(H2,26,30)(H3,23,27,31,33)(H3,24,28,32,34);4*(H,6,7)
InChIKeyLPJBRNYVPNEDSM-UHFFFAOYSA-N
XLogP4.07
TPSA361.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.82
LogP ≤ 54.07
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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Related Compounds

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide
CID 56954129
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
CID 56954227
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide
CID 56954229
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide
CID 56954231
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954226
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954228
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954230
N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954512

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56954128) is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;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]octanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid) is N/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCC(=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]octanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is LPJBRNYVPNEDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N10O2S2.4C2HF3O2/c23-19(27-11-5-7-15-13-29-21(25)35-15)31-17(33)9-3-1-2-4-10-18(34)32-20(24)28-12-6-8-16-14-30-22(26)36-16;4*3-2(4,5)1(6)7/h13-14H,1-12H2,(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-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 992.82 g/mol, XLogP of 4.07, 15 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]octanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56954128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).