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

C27H23F2N3O4 — CID 67129054

IUPAC2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCc1nc2cc(F)c(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C27H23F2N3O4/c1-2-25-31-20-10-18(28)19(29)11-23(20)32(25)22-5-3-4-17-21(13-36-27(17)22)30-15-6-7-16-14(8-26(33)34)12-35-24(16)9-15/h3-7,9-11,14,21,30H,2,8,12-13H2,1H3,(H,33,34)/t14-,21-/m1/s1
InChIKeyGNMKQSABGIMOEX-SPLOXXLWSA-N
MW491.49 g/mol
LogP5.36
Rot. Bonds6

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

2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67129054) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID67129054
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCc1nc2cc(F)c(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C27H23F2N3O4/c1-2-25-31-20-10-18(28)19(29)11-23(20)32(25)22-5-3-4-17-21(13-36-27(17)22)30-15-6-7-16-14(8-26(33)34)12-35-24(16)9-15/h3-7,9-11,14,21,30H,2,8,12-13H2,1H3,(H,33,34)/t14-,21-/m1/s1
InChIKeyGNMKQSABGIMOEX-SPLOXXLWSA-N
XLogP5.36
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]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-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67129054) is 2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCc1nc2cc(F)c(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is GNMKQSABGIMOEX-SPLOXXLWSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c1-2-25-31-20-10-18(28)19(29)11-23(20)32(25)22-5-3-4-17-21(13-36-27(17)22)30-15-6-7-16-14(8-26(33)34)12-35-24(16)9-15/h3-7,9-11,14,21,30H,2,8,12-13H2,1H3,(H,33,34)/t14-,21-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 491.49 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(3S)-7-(2-ethyl-5,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67129054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).