3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid)

C29H30F6N6O9S4 — CID 10373350

IUPAC3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=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)CSCCC(=O)O)c2)c(SC)s1
InChIInChI=1S/C25H28N6O5S4.2C2HF3O2/c1-13-8-15(30-25(28)29)10-17(31-20(32)12-38-7-6-21(33)34)22(13)14-4-3-5-16(9-14)40(35,36)19-11-18(23(26)27)39-24(19)37-2;2*3-2(4,5)1(6)7/h3-5,8-11H,6-7,12H2,1-2H3,(H3,26,27)(H,31,32)(H,33,34)(H4,28,29,30);2*(H,6,7)
InChIKeyXNFSBPZYTHFLAW-UHFFFAOYSA-N
MW848.85 g/mol
LogP4.88
Rot. Bonds12

About 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10373350) has the molecular formula C29H30F6N6O9S4 and a molecular weight of 848.85 g/mol. Its IUPAC name is 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID10373350
Molecular FormulaC29H30F6N6O9S4
Molecular Weight848.85 g/mol
Exact Mass848.09
IUPAC Name3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=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)CSCCC(=O)O)c2)c(SC)s1
InChIInChI=1S/C25H28N6O5S4.2C2HF3O2/c1-13-8-15(30-25(28)29)10-17(31-20(32)12-38-7-6-21(33)34)22(13)14-4-3-5-16(9-14)40(35,36)19-11-18(23(26)27)39-24(19)37-2;2*3-2(4,5)1(6)7/h3-5,8-11H,6-7,12H2,1-2H3,(H3,26,27)(H,31,32)(H,33,34)(H4,28,29,30);2*(H,6,7)
InChIKeyXNFSBPZYTHFLAW-UHFFFAOYSA-N
XLogP4.88
TPSA289.41 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.85
LogP ≤ 54.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 10373350) is 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;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)CSCCC(=O)O)c2)c(SC)s1.
What is the InChIKey of 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XNFSBPZYTHFLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S4.2C2HF3O2/c1-13-8-15(30-25(28)29)10-17(31-20(32)12-38-7-6-21(33)34)22(13)14-4-3-5-16(9-14)40(35,36)19-11-18(23(26)27)39-24(19)37-2;2*3-2(4,5)1(6)7/h3-5,8-11H,6-7,12H2,1-2H3,(H3,26,27)(H,31,32)(H,33,34)(H4,28,29,30);2*(H,6,7).
What are the key properties of 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 848.85 g/mol, XLogP of 4.88, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10373350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).