(3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid

C27H32N2O4 — CID 57214982

IUPAC(3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
SMILESCC(C)CCC(O)CNC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H32N2O4/c1-19(2)8-13-24(30)17-28-27(33)25(16-26(31)32)29-15-14-23(18-29)22-11-9-21(10-12-22)20-6-4-3-5-7-20/h3-7,9-12,14-15,18-19,24-25,30H,8,13,16-17H2,1-2H3,(H,28,33)(H,31,32)/t24?,25-/m1/s1
InChIKeyVKPGCHXDXYKWBJ-WUBHUQEYSA-N
MW448.56 g/mol
LogP4.75
Rot. Bonds11

About (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid

(3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (PubChem CID 57214982) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
PubChem CID57214982
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
SMILESCC(C)CCC(O)CNC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C27H32N2O4/c1-19(2)8-13-24(30)17-28-27(33)25(16-26(31)32)29-15-14-23(18-29)22-11-9-21(10-12-22)20-6-4-3-5-7-20/h3-7,9-12,14-15,18-19,24-25,30H,8,13,16-17H2,1-2H3,(H,28,33)(H,31,32)/t24?,25-/m1/s1
InChIKeyVKPGCHXDXYKWBJ-WUBHUQEYSA-N
XLogP4.75
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[[5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 70098584
(3S)-4-[2-(4-methoxycarbonylphenyl)-2-(4-methylpentanoyl)hydrazinyl]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 57275090
(3R)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 15459664
(3R)-3-[3-[4-(4-carbamoylphenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-4-oxobutanoic acid
CID 54419438
(2R)-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid
CID 70145313
4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
CID 70097211
(3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid
CID 59877371
(3R)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxo-3-[3-(4-propylphenyl)pyrrol-1-yl]butanoic acid
CID 54519463
benzyl (3R)-4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 15459673
benzyl 4-[[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoate
CID 18341468
1-(2-hydroxypentyl)-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)urea
CID 111431749
N-(1,3-diphenylpyrazol-5-yl)-4-methylpentanamide
CID 46087809

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid (CID 57214982) is (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is CC(C)CCC(O)CNC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
The InChIKey is VKPGCHXDXYKWBJ-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-19(2)8-13-24(30)17-28-27(33)25(16-26(31)32)29-15-14-23(18-29)22-11-9-21(10-12-22)20-6-4-3-5-7-20/h3-7,9-12,14-15,18-19,24-25,30H,8,13,16-17H2,1-2H3,(H,28,33)(H,31,32)/t24?,25-/m1/s1.
What are the key properties of (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid?
(3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid has a molecular weight of 448.56 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2-hydroxy-5-methylhexyl)amino]-4-oxo-3-[3-(4-phenylphenyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 57214982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).