propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate

C31H32FN3O5 — CID 67969799

IUPACpropan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
SMILESCOc1ccc(F)cc1-c1cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)OC(C)C)[nH]n1
InChIInChI=1S/C31H32FN3O5/c1-19(2)40-31(38)28(36)17-24(15-20-9-11-22(12-10-20)21-7-5-4-6-8-21)33-30(37)27-18-26(34-35-27)25-16-23(32)13-14-29(25)39-3/h4-14,16,18-19,24,28,36H,15,17H2,1-3H3,(H,33,37)(H,34,35)/t24-,28-/m1/s1
InChIKeyUGRLIEQVZCJSJV-UFHPHHKVSA-N
MW545.61 g/mol
LogP4.94
Rot. Bonds11

About propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate

propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate (PubChem CID 67969799) has the molecular formula C31H32FN3O5 and a molecular weight of 545.61 g/mol. Its IUPAC name is propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
PubChem CID67969799
Molecular FormulaC31H32FN3O5
Molecular Weight545.61 g/mol
Exact Mass545.23
IUPAC Namepropan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
SMILESCOc1ccc(F)cc1-c1cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)OC(C)C)[nH]n1
InChIInChI=1S/C31H32FN3O5/c1-19(2)40-31(38)28(36)17-24(15-20-9-11-22(12-10-20)21-7-5-4-6-8-21)33-30(37)27-18-26(34-35-27)25-16-23(32)13-14-29(25)39-3/h4-14,16,18-19,24,28,36H,15,17H2,1-3H3,(H,33,37)(H,34,35)/t24-,28-/m1/s1
InChIKeyUGRLIEQVZCJSJV-UFHPHHKVSA-N
XLogP4.94
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R)-2-hydroxy-4-[[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969724
(2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969619
3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 67969816
(2R)-4-[[3-(ethoxycarbonylamino)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969618
ethyl (2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67969971
ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67973752
2-hydroxy-5-(4-phenylphenyl)-4-[(3-pyrazin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67969795
(2S)-4-[(2-ethyl-1,3-oxazole-5-carbonyl)amino]-5-[4-(5-fluoro-2-methoxyphenyl)phenyl]-2-methylpentanoic acid
CID 126724498
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 78878975
(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969702
ethyl 2-hydroxy-4-[[5-[2-methoxyethyl(methyl)carbamoyl]-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoate
CID 67969326

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate?
The IUPAC name of propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate (CID 67969799) is propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate is COc1ccc(F)cc1-c1cc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)OC(C)C)[nH]n1.
What is the InChIKey of propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate?
The InChIKey is UGRLIEQVZCJSJV-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H32FN3O5/c1-19(2)40-31(38)28(36)17-24(15-20-9-11-22(12-10-20)21-7-5-4-6-8-21)33-30(37)27-18-26(34-35-27)25-16-23(32)13-14-29(25)39-3/h4-14,16,18-19,24,28,36H,15,17H2,1-3H3,(H,33,37)(H,34,35)/t24-,28-/m1/s1.
What are the key properties of propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate?
propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate has a molecular weight of 545.61 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4R)-4-[[3-(5-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 67969799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).