2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid

C27H23F2N3O5 — CID 67129452

IUPAC2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
SMILESCCOc1nc2c(F)cc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)CO[C@H]2CC(=O)O
InChIInChI=1S/C27H23F2N3O5/c1-2-35-27-31-25-19(29)9-15(28)10-22(25)32(27)21-5-3-4-18-20(13-37-26(18)21)30-16-6-7-17-14(8-16)12-36-23(17)11-24(33)34/h3-10,20,23,30H,2,11-13H2,1H3,(H,33,34)/t20-,23+/m1/s1
InChIKeyLLIHMPWHTKEHBZ-OFNKIYASSA-N
MW507.49 g/mol
LogP5.29
Rot. Bonds7

About 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid

2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid (PubChem CID 67129452) has the molecular formula C27H23F2N3O5 and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
PubChem CID67129452
Molecular FormulaC27H23F2N3O5
Molecular Weight507.49 g/mol
Exact Mass507.16
IUPAC Name2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
SMILESCCOc1nc2c(F)cc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)CO[C@H]2CC(=O)O
InChIInChI=1S/C27H23F2N3O5/c1-2-35-27-31-25-19(29)9-15(28)10-22(25)32(27)21-5-3-4-18-20(13-37-26(18)21)30-16-6-7-17-14(8-16)12-36-23(17)11-24(33)34/h3-10,20,23,30H,2,11-13H2,1H3,(H,33,34)/t20-,23+/m1/s1
InChIKeyLLIHMPWHTKEHBZ-OFNKIYASSA-N
XLogP5.29
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid (CID 67129452) is 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid is CCOc1nc2c(F)cc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)CO[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid?
The InChIKey is LLIHMPWHTKEHBZ-OFNKIYASSA-N. The full InChI is InChI=1S/C27H23F2N3O5/c1-2-35-27-31-25-19(29)9-15(28)10-22(25)32(27)21-5-3-4-18-20(13-37-26(18)21)30-16-6-7-17-14(8-16)12-36-23(17)11-24(33)34/h3-10,20,23,30H,2,11-13H2,1H3,(H,33,34)/t20-,23+/m1/s1.
What are the key properties of 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid?
2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid has a molecular weight of 507.49 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[[(3S)-7-(2-ethoxy-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid is sourced from PubChem (CID 67129452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).