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)

C33H46F12N10O10S2 — CID 56954512

About 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)

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) (PubChem CID 56954512) has the molecular formula C33H46F12N10O10S2 and a molecular weight of 1034.90 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 56954512
• Molecular Formula: C33H46F12N10O10S2
• Molecular Weight: 1034.90 g/mol
• Exact Mass: 1034.26
• IUPAC Name: 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)
• SMILES: Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=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
• InChI: InChI=1S/C25H42N10O2S2.4C2HF3O2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-2-4-6-12-20(36)34-22(26)30-14-8-10-18-16-32-24(28)38-18;4*3-2(4,5)1(6)7/h16H,2-15H2,1H3,(H2,28,32)(H2,29,33)(H3,26,30,34,36)(H3,27,31,35,37);4*(H,6,7)
• InChIKey: DZVHPXFGOGHTFJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 361.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1034.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCC(=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'-[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)?

The InChIKey is DZVHPXFGOGHTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N10O2S2.4C2HF3O2/c1-17-19(39-25(29)33-17)11-9-15-31-23(27)35-21(37)13-7-5-3-2-4-6-12-20(36)34-22(26)30-14-8-10-18-16-32-24(28)38-18;4*3-2(4,5)1(6)7/h16H,2-15H2,1H3,(H2,28,32)(H2,29,33)(H3,26,30,34,36)(H3,27,31,35,37);4*(H,6,7).

What are the key properties of 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)?

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) has a molecular weight of 1034.90 g/mol, XLogP of 5.15, 17 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 56954512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).