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

C28H29N3O5 — CID 139426957

IUPAC4-[4-cyano-2-[[(4R)-3'-methyl-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESCC1C(C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)[C@@]12CCOc1ccc(N3CCCC3=O)cc12
InChIInChI=1S/C28H29N3O5/c1-17-26(27(35)30-22-14-18(16-29)7-8-19(22)4-2-6-25(33)34)28(17)11-13-36-23-10-9-20(15-21(23)28)31-12-3-5-24(31)32/h7-10,14-15,17,26H,2-6,11-13H2,1H3,(H,30,35)(H,33,34)/t17?,26?,28-/m0/s1
InChIKeyJGUIMLCTAQYMKF-GEVSQINTSA-N
MW487.56 g/mol
LogP4.02
Rot. Bonds7

About 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

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 (PubChem CID 139426957) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-cyano-2-[[(4R)-3'-methyl-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
PubChem CID139426957
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name4-[4-cyano-2-[[(4R)-3'-methyl-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESCC1C(C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)[C@@]12CCOc1ccc(N3CCCC3=O)cc12
InChIInChI=1S/C28H29N3O5/c1-17-26(27(35)30-22-14-18(16-29)7-8-19(22)4-2-6-25(33)34)28(17)11-13-36-23-10-9-20(15-21(23)28)31-12-3-5-24(31)32/h7-10,14-15,17,26H,2-6,11-13H2,1H3,(H,30,35)(H,33,34)/t17?,26?,28-/m0/s1
InChIKeyJGUIMLCTAQYMKF-GEVSQINTSA-N
XLogP4.02
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
(2'R,3R,3'S)-2'-[[5-cyano-2-(4-ethoxy-4-oxobutyl)phenyl]carbamoyl]-3'-methylspiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
CID 138630617
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-(cyclobutylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481507
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,4S)-6-(1H-pyrazol-5-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
CID 121481583
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)-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-[[(4S)-7-fluoro-6-(2-methoxyethylcarbamoyl)spiro[2,3-dihydrochromene-4,3'-cyclopropene]-1'-carbonyl]amino]phenyl]butanoic acid
CID 146534133
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-(2-oxopyrrolidin-1-yl)phenoxy]butanoic acid
CID 43351519

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)[C@@]12CCOc1ccc(N3CCCC3=O)cc12.
What is the InChIKey of 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?
The InChIKey is JGUIMLCTAQYMKF-GEVSQINTSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-17-26(27(35)30-22-14-18(16-29)7-8-19(22)4-2-6-25(33)34)28(17)11-13-36-23-10-9-20(15-21(23)28)31-12-3-5-24(31)32/h7-10,14-15,17,26H,2-6,11-13H2,1H3,(H,30,35)(H,33,34)/t17?,26?,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.56 g/mol, XLogP of 4.02, 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-[[(4R)-3'-methyl-6-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 139426957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).