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

C27H25N3O4 — CID 67129430

IUPAC2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
SMILESCCc1nc2ccccc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)CO[C@H]2CC(=O)O
InChIInChI=1S/C27H25N3O4/c1-2-25-29-20-7-3-4-8-22(20)30(25)23-9-5-6-19-21(15-34-27(19)23)28-17-10-11-18-16(12-17)14-33-24(18)13-26(31)32/h3-12,21,24,28H,2,13-15H2,1H3,(H,31,32)/t21-,24+/m1/s1
InChIKeyYYBNUHIAIIGRFX-QPPBQGQZSA-N
MW455.51 g/mol
LogP5.18
Rot. Bonds6

About 2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-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-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid (PubChem CID 67129430) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-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-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
PubChem CID67129430
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
SMILESCCc1nc2ccccc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)CO[C@H]2CC(=O)O
InChIInChI=1S/C27H25N3O4/c1-2-25-29-20-7-3-4-8-22(20)30(25)23-9-5-6-19-21(15-34-27(19)23)28-17-10-11-18-16(12-17)14-33-24(18)13-26(31)32/h3-12,21,24,28H,2,13-15H2,1H3,(H,31,32)/t21-,24+/m1/s1
InChIKeyYYBNUHIAIIGRFX-QPPBQGQZSA-N
XLogP5.18
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-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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Related Compounds

2-[(1S)-5-[[(3S)-7-(2-ethyl-4,6-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
CID 67129457
2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
CID 67129458
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
1-[6-[[7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
CID 91242317
1-[6-[[7-[2-ethyl-4-(3-methylsulfonylpropoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]propan-2-one
CID 91611096
sodium 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67129121
2-[6-[[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]-N-oxoacetamide
CID 91590727
2-(2-ethylbenzimidazol-1-yl)-N-(oxan-4-yl)acetamide
CID 115588669
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
(2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119366771
1-dibenzofuran-4-yl-2-ethylbenzimidazole
CID 118020061
2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid
CID 140970258

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-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-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid (CID 67129430) is 2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-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-ethylbenzimidazol-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-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid is CCc1nc2ccccc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)CO[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid?
The InChIKey is YYBNUHIAIIGRFX-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-2-25-29-20-7-3-4-8-22(20)30(25)23-9-5-6-19-21(15-34-27(19)23)28-17-10-11-18-16(12-17)14-33-24(18)13-26(31)32/h3-12,21,24,28H,2,13-15H2,1H3,(H,31,32)/t21-,24+/m1/s1.
What are the key properties of 2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-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-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[[(3S)-7-(2-ethylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid is sourced from PubChem (CID 67129430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).