3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid

C28H27F3N6O4 — CID 127038110

IUPAC3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccc(OC(F)(F)F)cc4)ccc3n2CC)cc1
InChIInChI=1S/C28H27F3N6O4/c1-2-36-23-12-5-18(15-22(23)35-24(36)16-34-19-6-3-17(4-7-19)26(32)33)27(40)37(14-13-25(38)39)20-8-10-21(11-9-20)41-28(29,30)31/h3-12,15,34H,2,13-14,16H2,1H3,(H3,32,33)(H,38,39)
InChIKeySIUIUCHKBUEJJO-UHFFFAOYSA-N
MW568.56 g/mol
LogP4.97
Rot. Bonds11

About 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid

3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid (PubChem CID 127038110) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid
PubChem CID127038110
Molecular FormulaC28H27F3N6O4
Molecular Weight568.56 g/mol
Exact Mass568.20
IUPAC Name3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccc(OC(F)(F)F)cc4)ccc3n2CC)cc1
InChIInChI=1S/C28H27F3N6O4/c1-2-36-23-12-5-18(15-22(23)35-24(36)16-34-19-6-3-17(4-7-19)26(32)33)27(40)37(14-13-25(38)39)20-8-10-21(11-9-20)41-28(29,30)31/h3-12,15,34H,2,13-14,16H2,1H3,(H3,32,33)(H,38,39)
InChIKeySIUIUCHKBUEJJO-UHFFFAOYSA-N
XLogP4.97
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 54.97
H-Bond Donors ≤ 54
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 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid?
The IUPAC name of 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid (CID 127038110) is 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid.
What is the SMILES notation for 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid?
The canonical SMILES for 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccc(OC(F)(F)F)cc4)ccc3n2CC)cc1.
What is the InChIKey of 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid?
The InChIKey is SIUIUCHKBUEJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-2-36-23-12-5-18(15-22(23)35-24(36)16-34-19-6-3-17(4-7-19)26(32)33)27(40)37(14-13-25(38)39)20-8-10-21(11-9-20)41-28(29,30)31/h3-12,15,34H,2,13-14,16H2,1H3,(H3,32,33)(H,38,39).
What are the key properties of 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid?
3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid has a molecular weight of 568.56 g/mol, XLogP of 4.97, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-4-(trifluoromethoxy)anilino]propanoic acid is sourced from PubChem (CID 127038110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).