2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

C27H24F3N3O5 — CID 87280659

IUPAC2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@H]3COc4c(Nc5ccccc5N)cccc43)ccc21
InChIInChI=1S/C27H24F3N3O5/c1-14(25(34)35)18-12-37-23-11-15(9-10-16(18)23)33(26(36)27(28,29)30)22-13-38-24-17(22)5-4-8-21(24)32-20-7-3-2-6-19(20)31/h2-11,14,18,22,32H,12-13,31H2,1H3,(H,34,35)/t14?,18-,22-/m0/s1
InChIKeyIIYAOPSFFLGYRH-LOKATORDSA-N
MW527.50 g/mol
LogP5.24
Rot. Bonds6

About 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 87280659) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID87280659
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Name2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@H]3COc4c(Nc5ccccc5N)cccc43)ccc21
InChIInChI=1S/C27H24F3N3O5/c1-14(25(34)35)18-12-37-23-11-15(9-10-16(18)23)33(26(36)27(28,29)30)22-13-38-24-17(22)5-4-8-21(24)32-20-7-3-2-6-19(20)31/h2-11,14,18,22,32H,12-13,31H2,1H3,(H,34,35)/t14?,18-,22-/m0/s1
InChIKeyIIYAOPSFFLGYRH-LOKATORDSA-N
XLogP5.24
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 87280659) is 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is CC(C(=O)O)[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@H]3COc4c(Nc5ccccc5N)cccc43)ccc21.
What is the InChIKey of 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is IIYAOPSFFLGYRH-LOKATORDSA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-14(25(34)35)18-12-37-23-11-15(9-10-16(18)23)33(26(36)27(28,29)30)22-13-38-24-17(22)5-4-8-21(24)32-20-7-3-2-6-19(20)31/h2-11,14,18,22,32H,12-13,31H2,1H3,(H,34,35)/t14?,18-,22-/m0/s1.
What are the key properties of 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 527.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 87280659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).