4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

C24H23N3O5 — CID 121481488

IUPAC4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(c1)[C@]1(CO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O
InChIInChI=1S/C24H23N3O5/c1-26-22(30)16-7-8-20-17(10-16)24(13-32-20)11-18(24)23(31)27-19-9-14(12-25)5-6-15(19)3-2-4-21(28)29/h5-10,18H,2-4,11,13H2,1H3,(H,26,30)(H,27,31)(H,28,29)/t18-,24+/m0/s1
InChIKeyDWUWBBZTXMNNIZ-MHECFPHRSA-N
MW433.46 g/mol
LogP2.61
Rot. Bonds7

About 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 121481488) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
PubChem CID121481488
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(c1)[C@]1(CO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O
InChIInChI=1S/C24H23N3O5/c1-26-22(30)16-7-8-20-17(10-16)24(13-32-20)11-18(24)23(31)27-19-9-14(12-25)5-6-15(19)3-2-4-21(28)29/h5-10,18H,2-4,11,13H2,1H3,(H,26,30)(H,27,31)(H,28,29)/t18-,24+/m0/s1
InChIKeyDWUWBBZTXMNNIZ-MHECFPHRSA-N
XLogP2.61
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 121481488) is 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is CNC(=O)c1ccc2c(c1)[C@]1(CO2)C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O.
What is the InChIKey of 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The InChIKey is DWUWBBZTXMNNIZ-MHECFPHRSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-26-22(30)16-7-8-20-17(10-16)24(13-32-20)11-18(24)23(31)27-19-9-14(12-25)5-6-15(19)3-2-4-21(28)29/h5-10,18H,2-4,11,13H2,1H3,(H,26,30)(H,27,31)(H,28,29)/t18-,24+/m0/s1.
What are the key properties of 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 433.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[[(1'R,3S)-5-(methylcarbamoyl)spiro[2H-1-benzofuran-3,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 121481488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).