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

C27H28N4O4 — CID 138630656

IUPAC4-[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
SMILESCC1C2=C(C=CC1c1ccn[nH]1)OCC[C@]21C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O
InChIInChI=1S/C27H28N4O4/c1-16-19(21-9-11-29-31-21)7-8-23-25(16)27(10-12-35-23)14-20(27)26(34)30-22-13-17(15-28)5-6-18(22)3-2-4-24(32)33/h5-9,11,13,16,19-20H,2-4,10,12,14H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t16?,19?,20-,27+/m0/s1
InChIKeyNUHFVBNESNBFKL-YTRRMSIMSA-N
MW472.55 g/mol
LogP4.30
Rot. Bonds7

About 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

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 (PubChem CID 138630656) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID138630656
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name4-[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
SMILESCC1C2=C(C=CC1c1ccn[nH]1)OCC[C@]21C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O
InChIInChI=1S/C27H28N4O4/c1-16-19(21-9-11-29-31-21)7-8-23-25(16)27(10-12-35-23)14-20(27)26(34)30-22-13-17(15-28)5-6-18(22)3-2-4-24(32)33/h5-9,11,13,16,19-20H,2-4,10,12,14H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t16?,19?,20-,27+/m0/s1
InChIKeyNUHFVBNESNBFKL-YTRRMSIMSA-N
XLogP4.30
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C2=C(C=CC1c1ccn[nH]1)OCC[C@]21C[C@H]1C(=O)Nc1cc(C#N)ccc1CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is NUHFVBNESNBFKL-YTRRMSIMSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-16-19(21-9-11-29-31-21)7-8-23-25(16)27(10-12-35-23)14-20(27)26(34)30-22-13-17(15-28)5-6-18(22)3-2-4-24(32)33/h5-9,11,13,16,19-20H,2-4,10,12,14H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t16?,19?,20-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.55 g/mol, XLogP of 4.30, 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,4S)-5-methyl-6-(1H-pyrazol-5-yl)spiro[2,3,5,6-tetrahydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 138630656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).