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

C30H32F6N6O9S4 — CID 10010840

IUPACmethyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;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)OC)c2)c(SC)s1
InChIInChI=1S/C26H30N6O5S4.2C2HF3O2/c1-14-9-16(31-26(29)30)11-18(32-21(33)13-39-8-7-22(34)37-2)23(14)15-5-4-6-17(10-15)41(35,36)20-12-19(24(27)28)40-25(20)38-3;2*3-2(4,5)1(6)7/h4-6,9-12H,7-8,13H2,1-3H3,(H3,27,28)(H,32,33)(H4,29,30,31);2*(H,6,7)
InChIKeyDMWXLGZXGUXSDN-UHFFFAOYSA-N
MW862.87 g/mol
LogP4.97
Rot. Bonds12

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

methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10010840) has the molecular formula C30H32F6N6O9S4 and a molecular weight of 862.87 g/mol. Its IUPAC name is methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID10010840
Molecular FormulaC30H32F6N6O9S4
Molecular Weight862.87 g/mol
Exact Mass862.10
IUPAC Namemethyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;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)OC)c2)c(SC)s1
InChIInChI=1S/C26H30N6O5S4.2C2HF3O2/c1-14-9-16(31-26(29)30)11-18(32-21(33)13-39-8-7-22(34)37-2)23(14)15-5-4-6-17(10-15)41(35,36)20-12-19(24(27)28)40-25(20)38-3;2*3-2(4,5)1(6)7/h4-6,9-12H,7-8,13H2,1-3H3,(H3,27,28)(H,32,33)(H4,29,30,31);2*(H,6,7)
InChIKeyDMWXLGZXGUXSDN-UHFFFAOYSA-N
XLogP4.97
TPSA278.41 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.87
LogP ≤ 54.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}

Analyze methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 10056294
11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
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CID 172768561
(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
CID 58700465
[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[3-[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]anilino]-2-oxoethyl] methanesulfonate
CID 135980707
(2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate
CID 87957181
[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 152773149
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CID 21057059

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid) (CID 10010840) is methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;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)OC)c2)c(SC)s1.
What is the InChIKey of methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DMWXLGZXGUXSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S4.2C2HF3O2/c1-14-9-16(31-26(29)30)11-18(32-21(33)13-39-8-7-22(34)37-2)23(14)15-5-4-6-17(10-15)41(35,36)20-12-19(24(27)28)40-25(20)38-3;2*3-2(4,5)1(6)7/h4-6,9-12H,7-8,13H2,1-3H3,(H3,27,28)(H,32,33)(H4,29,30,31);2*(H,6,7).
What are the key properties of methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid)?
methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 862.87 g/mol, XLogP of 4.97, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylanilino]-2-oxoethyl]sulfanylpropanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10010840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).