4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

C27H23N3O4 — CID 140829271

IUPAC4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILES[C-]#[N+]c1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23COc2ccc(-c4cccnc4)cc23)c1
InChIInChI=1S/C27H23N3O4/c1-28-20-9-7-17(4-2-6-25(31)32)23(13-20)30-26(33)22-14-27(22)16-34-24-10-8-18(12-21(24)27)19-5-3-11-29-15-19/h3,5,7-13,15,22H,2,4,6,14,16H2,(H,30,33)(H,31,32)/t22-,27+/m0/s1
InChIKeyJDXVUEYZASZPLC-WXVAWEFUSA-N
MW453.50 g/mol
LogP5.00
Rot. Bonds7

About 4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 140829271) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
PubChem CID140829271
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILES[C-]#[N+]c1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23COc2ccc(-c4cccnc4)cc23)c1
InChIInChI=1S/C27H23N3O4/c1-28-20-9-7-17(4-2-6-25(31)32)23(13-20)30-26(33)22-14-27(22)16-34-24-10-8-18(12-21(24)27)19-5-3-11-29-15-19/h3,5,7-13,15,22H,2,4,6,14,16H2,(H,30,33)(H,31,32)/t22-,27+/m0/s1
InChIKeyJDXVUEYZASZPLC-WXVAWEFUSA-N
XLogP5.00
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[6-(dimethylamino)-3-pyridinyl]spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]but-2-enoic acid
CID 153409148
1'-pentyl-5-pyridin-3-ylspiro[2H-1-benzofuran-3,3'-2H-indole]
CID 67312055
2-(2-fluoro-5-pyridin-3-ylphenyl)acetic acid
CID 46315790
2-(2-chloro-5-pyridin-3-ylphenyl)acetic acid
CID 166638918
3-[4-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
CID 171697660
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
2-(1,3-benzodioxol-5-yl)-N-(5-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 177233443
2-(3-pyridin-3-yl-1,2-oxazol-5-yl)acetic acid
CID 82282715
(3,3-dimethyl-7-pyridin-3-yl-2,4-dihydrochromen-4-yl) carbamate
CID 175253943

Frequently Asked Questions

What is the IUPAC name of 4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 140829271) is 4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is [C-]#[N+]c1ccc(CCCC(=O)O)c(NC(=O)[C@@H]2C[C@]23COc2ccc(-c4cccnc4)cc23)c1.
What is the InChIKey of 4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The InChIKey is JDXVUEYZASZPLC-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-28-20-9-7-17(4-2-6-25(31)32)23(13-20)30-26(33)22-14-27(22)16-34-24-10-8-18(12-21(24)27)19-5-3-11-29-15-19/h3,5,7-13,15,22H,2,4,6,14,16H2,(H,30,33)(H,31,32)/t22-,27+/m0/s1.
What are the key properties of 4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
4-[4-isocyano-2-[[(1'R,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 453.50 g/mol, XLogP of 5.00, 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,3S)-5-pyridin-3-ylspiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 140829271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).