N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid)

C29H32F6N6O9S4 — CID 10079271

About N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10079271) has the molecular formula C29H32F6N6O9S4 and a molecular weight of 850.86 g/mol. Its IUPAC name is N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10079271
• Molecular Formula: C29H32F6N6O9S4
• Molecular Weight: 850.86 g/mol
• Exact Mass: 850.10
• IUPAC Name: N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(N)N)cc3NC(=O)CCCS(C)(=O)=O)c2)c(SC)s1
• InChI: InChI=1S/C25H30N6O5S4.2C2HF3O2/c1-14-10-16(30-25(28)29)12-18(31-21(32)8-5-9-39(3,33)34)22(14)15-6-4-7-17(11-15)40(35,36)20-13-19(23(26)27)38-24(20)37-2;2*3-2(4,5)1(6)7/h4,6-7,10-13H,5,8-9H2,1-3H3,(H3,26,27)(H,31,32)(H4,28,29,30);2*(H,6,7)
• InChIKey: SAWAQEQRAFIORS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 286.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.86
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid) (CID 10079271) is N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(N)N)cc3NC(=O)CCCS(C)(=O)=O)c2)c(SC)s1.

What is the InChIKey of N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SAWAQEQRAFIORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5S4.2C2HF3O2/c1-14-10-16(30-25(28)29)12-18(31-21(32)8-5-9-39(3,33)34)22(14)15-6-4-7-17(11-15)40(35,36)20-13-19(23(26)27)38-24(20)37-2;2*3-2(4,5)1(6)7/h4,6-7,10-13H,5,8-9H2,1-3H3,(H3,26,27)(H,31,32)(H4,28,29,30);2*(H,6,7).

What are the key properties of N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 850.86 g/mol, XLogP of 4.50, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylphenyl]-4-methylsulfonylbutanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10079271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).