2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C28H23F3N2O6 — CID 88549624

IUPAC2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c3cccc4N3CCOc4ccccc43)ccc21
InChIInChI=1S/C28H23F3N2O6/c29-28(30,31)27(36)33(17-8-9-18-16(12-25(34)35)14-38-24(18)13-17)22-15-39-26-19(22)4-3-6-21(26)32-10-11-37-23-7-2-1-5-20(23)32/h1-9,13,16,22H,10-12,14-15H2,(H,34,35)/t16-,22-/m1/s1
InChIKeyMJJZZHRXFQHZQX-OPAMFIHVSA-N
MW540.49 g/mol
LogP5.20
Rot. Bonds5

About 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 88549624) has the molecular formula C28H23F3N2O6 and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID88549624
Molecular FormulaC28H23F3N2O6
Molecular Weight540.49 g/mol
Exact Mass540.15
IUPAC Name2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c3cccc4N3CCOc4ccccc43)ccc21
InChIInChI=1S/C28H23F3N2O6/c29-28(30,31)27(36)33(17-8-9-18-16(12-25(34)35)14-38-24(18)13-17)22-15-39-26-19(22)4-3-6-21(26)32-10-11-37-23-7-2-1-5-20(23)32/h1-9,13,16,22H,10-12,14-15H2,(H,34,35)/t16-,22-/m1/s1
InChIKeyMJJZZHRXFQHZQX-OPAMFIHVSA-N
XLogP5.20
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 88549624) is 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c3cccc4N3CCOc4ccccc43)ccc21.
What is the InChIKey of 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is MJJZZHRXFQHZQX-OPAMFIHVSA-N. The full InChI is InChI=1S/C28H23F3N2O6/c29-28(30,31)27(36)33(17-8-9-18-16(12-25(34)35)14-38-24(18)13-17)22-15-39-26-19(22)4-3-6-21(26)32-10-11-37-23-7-2-1-5-20(23)32/h1-9,13,16,22H,10-12,14-15H2,(H,34,35)/t16-,22-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 540.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 88549624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).