(2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate

C28H27F3N4O7S4 — CID 87957181

IUPAC(2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2ccc(C)c(-c3ccccc3)c2NC(=O)CSCC(NC(C)=O)C(=O)OC(=O)C(F)(F)F)c(SC)s1
InChIInChI=1S/C28H27F3N4O7S4/c1-14-9-10-19(46(40,41)20-11-18(24(32)33)45-26(20)43-3)23(22(14)16-7-5-4-6-8-16)35-21(37)13-44-12-17(34-15(2)36)25(38)42-27(39)28(29,30)31/h4-11,17H,12-13H2,1-3H3,(H3,32,33)(H,34,36)(H,35,37)
InChIKeyOWUKZBUMZARPEE-UHFFFAOYSA-N
MW716.81 g/mol
LogP4.37
Rot. Bonds12

About (2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate

(2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 87957181) has the molecular formula C28H27F3N4O7S4 and a molecular weight of 716.81 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate
PubChem CID87957181
Molecular FormulaC28H27F3N4O7S4
Molecular Weight716.81 g/mol
Exact Mass716.07
IUPAC Name(2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2ccc(C)c(-c3ccccc3)c2NC(=O)CSCC(NC(C)=O)C(=O)OC(=O)C(F)(F)F)c(SC)s1
InChIInChI=1S/C28H27F3N4O7S4/c1-14-9-10-19(46(40,41)20-11-18(24(32)33)45-26(20)43-3)23(22(14)16-7-5-4-6-8-16)35-21(37)13-44-12-17(34-15(2)36)25(38)42-27(39)28(29,30)31/h4-11,17H,12-13H2,1-3H3,(H3,32,33)(H,34,36)(H,35,37)
InChIKeyOWUKZBUMZARPEE-UHFFFAOYSA-N
XLogP4.37
TPSA185.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.81
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of (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) is (2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate is [H]/N=C(\N)c1cc(S(=O)(=O)c2ccc(C)c(-c3ccccc3)c2NC(=O)CSCC(NC(C)=O)C(=O)OC(=O)C(F)(F)F)c(SC)s1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is OWUKZBUMZARPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O7S4/c1-14-9-10-19(46(40,41)20-11-18(24(32)33)45-26(20)43-3)23(22(14)16-7-5-4-6-8-16)35-21(37)13-44-12-17(34-15(2)36)25(38)42-27(39)28(29,30)31/h4-11,17H,12-13H2,1-3H3,(H3,32,33)(H,34,36)(H,35,37).
What are the key properties of (2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate?
(2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 716.81 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-acetamido-3-[2-[6-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonyl-3-methyl-2-phenylanilino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 87957181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).