(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride

C52H53Cl3F2N8O12 — CID 160854891

IUPAC(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)[nH]n1.CC(C)CC(=O)Cl.CCC(=O)O[C@H](CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(C(C)=O)n[nH]1)C(=O)O
InChIInChI=1S/C25H24ClFN4O6.C22H20ClFN4O5.C5H9ClO/c1-3-23(33)37-22(25(35)36)13-31(30-24(34)21-11-20(14(2)32)28-29-21)12-15-4-6-16(7-5-15)18-10-17(26)8-9-19(18)27;1-12(29)18-9-19(26-25-18)21(31)27-28(11-20(30)22(32)33)10-13-2-4-14(5-3-13)16-8-15(23)6-7-17(16)24;1-4(2)3-5(6)7/h4-11,22H,3,12-13H2,1-2H3,(H,28,29)(H,30,34)(H,35,36);2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33);4H,3H2,1-2H3/t22-;20-;/m11./s1
InChIKeySJSTXISFUDCJAP-YMWWIJPDSA-N
MW1126.39 g/mol
LogP8.09
Rot. Bonds22

About (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride

(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride (PubChem CID 160854891) has the molecular formula C52H53Cl3F2N8O12 and a molecular weight of 1126.39 g/mol. Its IUPAC name is (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride.

Molecular Properties

Compound Name(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride
PubChem CID160854891
Molecular FormulaC52H53Cl3F2N8O12
Molecular Weight1126.39 g/mol
Exact Mass1124.28
IUPAC Name(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)[nH]n1.CC(C)CC(=O)Cl.CCC(=O)O[C@H](CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(C(C)=O)n[nH]1)C(=O)O
InChIInChI=1S/C25H24ClFN4O6.C22H20ClFN4O5.C5H9ClO/c1-3-23(33)37-22(25(35)36)13-31(30-24(34)21-11-20(14(2)32)28-29-21)12-15-4-6-16(7-5-15)18-10-17(26)8-9-19(18)27;1-12(29)18-9-19(26-25-18)21(31)27-28(11-20(30)22(32)33)10-13-2-4-14(5-3-13)16-8-15(23)6-7-17(16)24;1-4(2)3-5(6)7/h4-11,22H,3,12-13H2,1-2H3,(H,28,29)(H,30,34)(H,35,36);2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33);4H,3H2,1-2H3/t22-;20-;/m11./s1
InChIKeySJSTXISFUDCJAP-YMWWIJPDSA-N
XLogP8.09
TPSA294.38 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.39
LogP ≤ 58.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride?
The IUPAC name of (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride (CID 160854891) is (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride.
What is the SMILES notation for (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride?
The canonical SMILES for (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride is CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)[nH]n1.CC(C)CC(=O)Cl.CCC(=O)O[C@H](CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(C(C)=O)n[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride?
The InChIKey is SJSTXISFUDCJAP-YMWWIJPDSA-N. The full InChI is InChI=1S/C25H24ClFN4O6.C22H20ClFN4O5.C5H9ClO/c1-3-23(33)37-22(25(35)36)13-31(30-24(34)21-11-20(14(2)32)28-29-21)12-15-4-6-16(7-5-15)18-10-17(26)8-9-19(18)27;1-12(29)18-9-19(26-25-18)21(31)27-28(11-20(30)22(32)33)10-13-2-4-14(5-3-13)16-8-15(23)6-7-17(16)24;1-4(2)3-5(6)7/h4-11,22H,3,12-13H2,1-2H3,(H,28,29)(H,30,34)(H,35,36);2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33);4H,3H2,1-2H3/t22-;20-;/m11./s1.
What are the key properties of (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride?
(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride has a molecular weight of 1126.39 g/mol, XLogP of 8.09, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride is sourced from PubChem (CID 160854891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).