4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid

C28H29N3O6 — CID 153409128

About 4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid

4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid (PubChem CID 153409128) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)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)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
• PubChem CID: 153409128
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: 4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
• SMILES: CCCNC(=O)c1cc2c(cc1OC)OCC[C@]21C[C@H]1C(=O)Nc1cc(C#N)ccc1CC=CC(=O)O
• InChI: InChI=1S/C28H29N3O6/c1-3-10-30-26(34)19-13-20-24(14-23(19)36-2)37-11-9-28(20)15-21(28)27(35)31-22-12-17(16-29)7-8-18(22)5-4-6-25(32)33/h4,6-8,12-14,21H,3,5,9-11,15H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t21-,28-/m0/s1
• InChIKey: RDSZYHGVRIWAIC-KMRXNPHXSA-N
• XLogP: 3.57
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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)-7-methoxy-6-(propylcarbamoyl)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)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid (CID 153409128) is 4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)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)-7-methoxy-6-(propylcarbamoyl)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)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid is CCCNC(=O)c1cc2c(cc1OC)OCC[C@]21C[C@H]1C(=O)Nc1cc(C#N)ccc1CC=CC(=O)O.

What is the InChIKey of 4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

The InChIKey is RDSZYHGVRIWAIC-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-3-10-30-26(34)19-13-20-24(14-23(19)36-2)37-11-9-28(20)15-21(28)27(35)31-22-12-17(16-29)7-8-18(22)5-4-6-25(32)33/h4,6-8,12-14,21H,3,5,9-11,15H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t21-,28-/m0/s1.

What are the key properties of 4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid?

4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid has a molecular weight of 503.56 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-2-[[(1'R,4S)-7-methoxy-6-(propylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid is sourced from PubChem (CID 153409128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).