2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C30H24FN3O5 — CID 67129023

IUPAC2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(-c2nc3ccc(F)cc3n2-c2cccc3c2OC[C@H]3Nc2ccc3c(c2)OC[C@H]3CC(=O)O)o1
InChIInChI=1S/C30H24FN3O5/c1-16-5-10-26(39-16)30-33-22-9-6-18(31)12-25(22)34(30)24-4-2-3-21-23(15-38-29(21)24)32-19-7-8-20-17(11-28(35)36)14-37-27(20)13-19/h2-10,12-13,17,23,32H,11,14-15H2,1H3,(H,35,36)/t17-,23-/m1/s1
InChIKeyZZGGRFPJMUYMID-UZUQRXQVSA-N
MW525.54 g/mol
LogP6.23
Rot. Bonds6

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

2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67129023) has the molecular formula C30H24FN3O5 and a molecular weight of 525.54 g/mol. Its IUPAC name is 2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-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-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID67129023
Molecular FormulaC30H24FN3O5
Molecular Weight525.54 g/mol
Exact Mass525.17
IUPAC Name2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(-c2nc3ccc(F)cc3n2-c2cccc3c2OC[C@H]3Nc2ccc3c(c2)OC[C@H]3CC(=O)O)o1
InChIInChI=1S/C30H24FN3O5/c1-16-5-10-26(39-16)30-33-22-9-6-18(31)12-25(22)34(30)24-4-2-3-21-23(15-38-29(21)24)32-19-7-8-20-17(11-28(35)36)14-37-27(20)13-19/h2-10,12-13,17,23,32H,11,14-15H2,1H3,(H,35,36)/t17-,23-/m1/s1
InChIKeyZZGGRFPJMUYMID-UZUQRXQVSA-N
XLogP6.23
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-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-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67129023) is 2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-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-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-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-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1ccc(-c2nc3ccc(F)cc3n2-c2cccc3c2OC[C@H]3Nc2ccc3c(c2)OC[C@H]3CC(=O)O)o1.
What is the InChIKey of 2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is ZZGGRFPJMUYMID-UZUQRXQVSA-N. The full InChI is InChI=1S/C30H24FN3O5/c1-16-5-10-26(39-16)30-33-22-9-6-18(31)12-25(22)34(30)24-4-2-3-21-23(15-38-29(21)24)32-19-7-8-20-17(11-28(35)36)14-37-27(20)13-19/h2-10,12-13,17,23,32H,11,14-15H2,1H3,(H,35,36)/t17-,23-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 525.54 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(3S)-7-[6-fluoro-2-(5-methylfuran-2-yl)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67129023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).