4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid

C26H23N3O6 — CID 153409198

About 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid

4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid (PubChem CID 153409198) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
• PubChem CID: 153409198
• Molecular Formula: C26H23N3O6
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.16
• IUPAC Name: 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
• SMILES: N#Cc1ccc(CC=CC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(N4CCOC4=O)cc23)c1
• InChI: InChI=1S/C26H23N3O6/c27-15-16-4-5-17(2-1-3-23(30)31)21(12-16)28-24(32)20-14-26(20)8-10-34-22-7-6-18(13-19(22)26)29-9-11-35-25(29)33/h1,3-7,12-13,20H,2,8-11,14H2,(H,28,32)(H,30,31)/t20-,26-/m0/s1
• InChIKey: HZDBZALYYJGCSY-FNZWTVRRSA-N
• XLogP: 3.38
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

The IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid (CID 153409198) is 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid.

What is the SMILES notation for 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

The canonical SMILES for 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid is N#Cc1ccc(CC=CC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(N4CCOC4=O)cc23)c1.

What is the InChIKey of 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

The InChIKey is HZDBZALYYJGCSY-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H23N3O6/c27-15-16-4-5-17(2-1-3-23(30)31)21(12-16)28-24(32)20-14-26(20)8-10-34-22-7-6-18(13-19(22)26)29-9-11-35-25(29)33/h1,3-7,12-13,20H,2,8-11,14H2,(H,28,32)(H,30,31)/t20-,26-/m0/s1.

What are the key properties of 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid has a molecular weight of 473.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxo-1,3-oxazolidin-3-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid is sourced from PubChem (CID 153409198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).