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

C26H25N3O5 — CID 138606959

IUPAC4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESN#Cc1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(N4CCC4=O)cc23)c1
InChIInChI=1S/C26H25N3O5/c27-15-16-4-5-17(2-1-3-24(31)32)21(12-16)28-25(33)20-14-26(20)9-11-34-22-7-6-18(13-19(22)26)29-10-8-23(29)30/h4-7,12-13,20H,1-3,8-11,14H2,(H,28,33)(H,31,32)/t20-,26-/m0/s1
InChIKeyRUXGBNYNGVZHAO-FNZWTVRRSA-N
MW459.50 g/mol
LogP3.38
Rot. Bonds7

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

4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 138606959) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
PubChem CID138606959
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESN#Cc1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(N4CCC4=O)cc23)c1
InChIInChI=1S/C26H25N3O5/c27-15-16-4-5-17(2-1-3-24(31)32)21(12-16)28-25(33)20-14-26(20)9-11-34-22-7-6-18(13-19(22)26)29-10-8-23(29)30/h4-7,12-13,20H,1-3,8-11,14H2,(H,28,33)(H,31,32)/t20-,26-/m0/s1
InChIKeyRUXGBNYNGVZHAO-FNZWTVRRSA-N
XLogP3.38
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid with MolForge

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Related Compounds

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
4-[4-cyano-2-[[(4R)-3'-methyl-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 139426957
4-[4-cyano-2-[[(1'R,4S)-6-[ethylamino(hydroxy)methyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 146303170
4-[4-cyano-2-[[(1'R,4S)-6-(1H-pyrazol-5-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481583
4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 149176521
4-[4-cyano-2-[[(1'R,4S)-6-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481507
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
4-[4-cyano-2-[[6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 138630608
4-[2-[[(1'R,4S)-6-[(1-tert-butylpyrazol-4-yl)carbamoyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 121481540
4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481488
4-[4-cyano-2-[[(1'R,4S)-5-methyl-6-(1H-pyrazol-5-yl)spiro[2,3,5,6-tetrahydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 138630656
4-[4-cyano-2-[[(1'R,4S)-6-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
CID 153409148

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 138606959) is 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is N#Cc1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23CCOc2ccc(N4CCC4=O)cc23)c1.
What is the InChIKey of 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The InChIKey is RUXGBNYNGVZHAO-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H25N3O5/c27-15-16-4-5-17(2-1-3-24(31)32)21(12-16)28-25(33)20-14-26(20)9-11-34-22-7-6-18(13-19(22)26)29-10-8-23(29)30/h4-7,12-13,20H,1-3,8-11,14H2,(H,28,33)(H,31,32)/t20-,26-/m0/s1.
What are the key properties of 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 459.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[[(1'R,4S)-6-(2-oxoazetidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 138606959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).