N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide

C25H27N3O3 — CID 166955786

About N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide

N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide (PubChem CID 166955786) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide.

Molecular Properties

• Compound Name: N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide
• PubChem CID: 166955786
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide
• SMILES: C#CC(C)(C)C(=O)NCC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(C)=C1/C=C\C=C
• InChI: InChI=1S/C25H27N3O3/c1-6-8-9-20-16(3)27-23(31)25(20)13-17-10-11-19(12-18(17)14-25)28-21(29)15-26-22(30)24(4,5)7-2/h2,6,8-12H,1,13-15H2,3-5H3,(H,26,30)(H,27,31)(H,28,29)/b9-8-/t25-/m1/s1
• InChIKey: YICBQTFTRQUVRE-RRFNBQSRSA-N
• XLogP: 2.63
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide?

The IUPAC name of N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide (CID 166955786) is N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide.

What is the SMILES notation for N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide?

The canonical SMILES for N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide is C#CC(C)(C)C(=O)NCC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(C)=C1/C=C\C=C.

What is the InChIKey of N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide?

The InChIKey is YICBQTFTRQUVRE-RRFNBQSRSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-6-8-9-20-16(3)27-23(31)25(20)13-17-10-11-19(12-18(17)14-25)28-21(29)15-26-22(30)24(4,5)7-2/h2,6,8-12H,1,13-15H2,3-5H3,(H,26,30)(H,27,31)(H,28,29)/b9-8-/t25-/m1/s1.

What are the key properties of N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide?

N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide has a molecular weight of 417.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R)-4'-[(1Z)-buta-1,3-dienyl]-5'-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrole]-5-yl]amino]-2-oxoethyl]-2,2-dimethylbut-3-ynamide is sourced from PubChem (CID 166955786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).