2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid

C34H35F3N6O6 — CID 23283341

IUPAC2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2NC(=O)CN)cc1
InChIInChI=1S/C32H34N6O4.C2HF3O2/c1-41-27-16-25(26(38-29(39)18-33)17-28(27)42-20-22-10-6-3-7-11-22)30(32(40)36-19-21-8-4-2-5-9-21)37-24-14-12-23(13-15-24)31(34)35;3-2(4,5)1(6)7/h2-17,30,37H,18-20,33H2,1H3,(H3,34,35)(H,36,40)(H,38,39);(H,6,7)
InChIKeyHBJGKWQPVAEROQ-UHFFFAOYSA-N
MW680.68 g/mol
LogP4.56
Rot. Bonds13

About 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid

2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 23283341) has the molecular formula C34H35F3N6O6 and a molecular weight of 680.68 g/mol. Its IUPAC name is 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid
PubChem CID23283341
Molecular FormulaC34H35F3N6O6
Molecular Weight680.68 g/mol
Exact Mass680.26
IUPAC Name2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2NC(=O)CN)cc1
InChIInChI=1S/C32H34N6O4.C2HF3O2/c1-41-27-16-25(26(38-29(39)18-33)17-28(27)42-20-22-10-6-3-7-11-22)30(32(40)36-19-21-8-4-2-5-9-21)37-24-14-12-23(13-15-24)31(34)35;3-2(4,5)1(6)7/h2-17,30,37H,18-20,33H2,1H3,(H3,34,35)(H,36,40)(H,38,39);(H,6,7)
InChIKeyHBJGKWQPVAEROQ-UHFFFAOYSA-N
XLogP4.56
TPSA201.88 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 54.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid (CID 23283341) is 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2NC(=O)CN)cc1.
What is the InChIKey of 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBJGKWQPVAEROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4.C2HF3O2/c1-41-27-16-25(26(38-29(39)18-33)17-28(27)42-20-22-10-6-3-7-11-22)30(32(40)36-19-21-8-4-2-5-9-21)37-24-14-12-23(13-15-24)31(34)35;3-2(4,5)1(6)7/h2-17,30,37H,18-20,33H2,1H3,(H3,34,35)(H,36,40)(H,38,39);(H,6,7).
What are the key properties of 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid?
2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 680.68 g/mol, XLogP of 4.56, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-aminoacetyl)amino]-5-methoxy-4-phenylmethoxyphenyl]-N-benzyl-2-(4-carbamimidoylanilino)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23283341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).