4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid

C28H31N3O5 — CID 149176521

About 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid

4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid (PubChem CID 149176521) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
• PubChem CID: 149176521
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
• SMILES: CC(C)(C)NC(=O)c1ccc2c(c1)C1(CCO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O
• InChI: InChI=1S/C28H31N3O5/c1-27(2,3)31-25(34)19-9-10-23-20(14-19)28(11-12-36-23)15-21(28)26(35)30-22-13-17(16-29)7-8-18(22)5-4-6-24(32)33/h7-10,13-14,21H,4-6,11-12,15H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/t21-,28?/m0/s1
• InChIKey: XACKYOGUISXLGB-QDLLFRBVSA-N
• XLogP: 4.17
• TPSA: 128.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid?

The IUPAC name of 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid (CID 149176521) is 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid.

What is the SMILES notation for 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid?

The canonical SMILES for 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid is CC(C)(C)NC(=O)c1ccc2c(c1)C1(CCO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O.

What is the InChIKey of 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid?

The InChIKey is XACKYOGUISXLGB-QDLLFRBVSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-27(2,3)31-25(34)19-9-10-23-20(14-19)28(11-12-36-23)15-21(28)26(35)30-22-13-17(16-29)7-8-18(22)5-4-6-24(32)33/h7-10,13-14,21H,4-6,11-12,15H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/t21-,28?/m0/s1.

What are the key properties of 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid?

4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid has a molecular weight of 489.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid is sourced from PubChem (CID 149176521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).