N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C30H35F3N6O8S — CID 11679221

IUPACN-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C28H34N6O6S.C2HF3O2/c1-5-39-25-16-20(8-15-24(25)40-17(2)3)26(32-22-9-6-19(7-10-22)27(29)30)28(36)33-34-41(37,38)23-13-11-21(12-14-23)31-18(4)35;3-2(4,5)1(6)7/h6-17,26,32,34H,5H2,1-4H3,(H3,29,30)(H,31,35)(H,33,36);(H,6,7)
InChIKeyOIDAZHPZTKTFKK-UHFFFAOYSA-N
MW696.70 g/mol
LogP3.91
Rot. Bonds13

About N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 11679221) has the molecular formula C30H35F3N6O8S and a molecular weight of 696.70 g/mol. Its IUPAC name is N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID11679221
Molecular FormulaC30H35F3N6O8S
Molecular Weight696.70 g/mol
Exact Mass696.22
IUPAC NameN-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C28H34N6O6S.C2HF3O2/c1-5-39-25-16-20(8-15-24(25)40-17(2)3)26(32-22-9-6-19(7-10-22)27(29)30)28(36)33-34-41(37,38)23-13-11-21(12-14-23)31-18(4)35;3-2(4,5)1(6)7/h6-17,26,32,34H,5H2,1-4H3,(H3,29,30)(H,31,35)(H,33,36);(H,6,7)
InChIKeyOIDAZHPZTKTFKK-UHFFFAOYSA-N
XLogP3.91
TPSA222.03 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.70
LogP ≤ 53.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 11679221) is N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC(C)C)c(OCC)c2)cc1.
What is the InChIKey of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OIDAZHPZTKTFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6S.C2HF3O2/c1-5-39-25-16-20(8-15-24(25)40-17(2)3)26(32-22-9-6-19(7-10-22)27(29)30)28(36)33-34-41(37,38)23-13-11-21(12-14-23)31-18(4)35;3-2(4,5)1(6)7/h6-17,26,32,34H,5H2,1-4H3,(H3,29,30)(H,31,35)(H,33,36);(H,6,7).
What are the key properties of N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 696.70 g/mol, XLogP of 3.91, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]sulfamoyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11679221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).