4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

C27H27N3O5 — CID 140829257

About 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 140829257) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
• PubChem CID: 140829257
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
• SMILES: [C-]#[N+]c1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(N4CCCC4=O)cc23)c1
• InChI: InChI=1S/C27H27N3O5/c1-28-18-8-7-17(4-2-6-25(32)33)22(14-18)29-26(34)21-16-27(21)11-13-35-23-10-9-19(15-20(23)27)30-12-3-5-24(30)31/h7-10,14-15,21H,2-6,11-13,16H2,(H,29,34)(H,32,33)/t21-,27-/m0/s1
• InChIKey: GBNTUDINSIZFGY-IDISGSTGSA-N
• XLogP: 4.45
• TPSA: 100.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The IUPAC name of 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 140829257) is 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The canonical SMILES for 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is [C-]#[N+]c1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(N4CCCC4=O)cc23)c1.

What is the InChIKey of 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

The InChIKey is GBNTUDINSIZFGY-IDISGSTGSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-28-18-8-7-17(4-2-6-25(32)33)22(14-18)29-26(34)21-16-27(21)11-13-35-23-10-9-19(15-20(23)27)30-12-3-5-24(30)31/h7-10,14-15,21H,2-6,11-13,16H2,(H,29,34)(H,32,33)/t21-,27-/m0/s1.

What are the key properties of 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?

4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-isocyano-2-[[(1'R,4S)-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 140829257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).