methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)

C25H29F6N5O6 — CID 21217967

IUPACmethyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CCN(CCCC(=O)OC)c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C21H27N5O2.2C2HF3O2/c1-28-19(27)6-3-12-26(18-5-2-4-17(14-18)21(24)25)13-11-15-7-9-16(10-8-15)20(22)23;2*3-2(4,5)1(6)7/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H3,24,25);2*(H,6,7)
InChIKeyIWHQEVJXKKXJIR-UHFFFAOYSA-N
MW609.52 g/mol
LogP3.52
Rot. Bonds10

About methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)

methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21217967) has the molecular formula C25H29F6N5O6 and a molecular weight of 609.52 g/mol. Its IUPAC name is methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID21217967
Molecular FormulaC25H29F6N5O6
Molecular Weight609.52 g/mol
Exact Mass609.20
IUPAC Namemethyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CCN(CCCC(=O)OC)c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C21H27N5O2.2C2HF3O2/c1-28-19(27)6-3-12-26(18-5-2-4-17(14-18)21(24)25)13-11-15-7-9-16(10-8-15)20(22)23;2*3-2(4,5)1(6)7/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H3,24,25);2*(H,6,7)
InChIKeyIWHQEVJXKKXJIR-UHFFFAOYSA-N
XLogP3.52
TPSA203.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.52
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid) (CID 21217967) is methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;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)c1ccc(CCN(CCCC(=O)OC)c2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IWHQEVJXKKXJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.2C2HF3O2/c1-28-19(27)6-3-12-26(18-5-2-4-17(14-18)21(24)25)13-11-15-7-9-16(10-8-15)20(22)23;2*3-2(4,5)1(6)7/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H3,22,23)(H3,24,25);2*(H,6,7).
What are the key properties of methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid)?
methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 609.52 g/mol, XLogP of 3.52, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21217967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).