(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

C58H68Cl2F2N10O13 — CID 158111663

IUPAC(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)[nH]n1.CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)OCCCN2CCOCC2)[nH]n1.OCCCN1CCOCC1
InChIInChI=1S/C29H33ClFN5O6.C22H20ClFN4O5.C7H15NO2/c1-19(37)25-16-26(33-32-25)28(39)34-36(18-27(38)29(40)42-12-2-9-35-10-13-41-14-11-35)17-20-3-5-21(6-4-20)23-15-22(30)7-8-24(23)31;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;9-5-1-2-8-3-6-10-7-4-8/h3-8,15-16,27,38H,2,9-14,17-18H2,1H3,(H,32,33)(H,34,39);2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33);9H,1-7H2/t27-;20-;/m11./s1
InChIKeyFQMYCIWYGLNRCV-UUJQFWIXSA-N
MW1222.14 g/mol
LogP5.21
Rot. Bonds25

About (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (PubChem CID 158111663) has the molecular formula C58H68Cl2F2N10O13 and a molecular weight of 1222.14 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;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Name(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
PubChem CID158111663
Molecular FormulaC58H68Cl2F2N10O13
Molecular Weight1222.14 g/mol
Exact Mass1220.43
IUPAC Name(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
SMILESCC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)[nH]n1.CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)OCCCN2CCOCC2)[nH]n1.OCCCN1CCOCC1
InChIInChI=1S/C29H33ClFN5O6.C22H20ClFN4O5.C7H15NO2/c1-19(37)25-16-26(33-32-25)28(39)34-36(18-27(38)29(40)42-12-2-9-35-10-13-41-14-11-35)17-20-3-5-21(6-4-20)23-15-22(30)7-8-24(23)31;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;9-5-1-2-8-3-6-10-7-4-8/h3-8,15-16,27,38H,2,9-14,17-18H2,1H3,(H,32,33)(H,34,39);2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33);9H,1-7H2/t27-;20-;/m11./s1
InChIKeyFQMYCIWYGLNRCV-UUJQFWIXSA-N
XLogP5.21
TPSA305.41 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001222.14
LogP ≤ 55.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate with MolForge

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Related Compounds

[3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate
CID 123343543
(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
3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid
CID 67972427
acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
CID 123136450
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67973214
3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 57378315
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid
CID 67973699
heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972980
3-[[4-(3-chlorophenyl)phenyl]methyl-[[5-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrazole-3-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67972337
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134462520
1-cyclohexyloxycarbonyloxyethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 123498273
(2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid;2,2,3,3,3-pentafluoropropyl (2R)-3-[[4-(3-chlorophenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoate
CID 157341118

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;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The IUPAC name of (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (CID 158111663) is (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.
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;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The canonical SMILES for (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)[nH]n1.CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)OCCCN2CCOCC2)[nH]n1.OCCCN1CCOCC1.
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;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
The InChIKey is FQMYCIWYGLNRCV-UUJQFWIXSA-N. The full InChI is InChI=1S/C29H33ClFN5O6.C22H20ClFN4O5.C7H15NO2/c1-19(37)25-16-26(33-32-25)28(39)34-36(18-27(38)29(40)42-12-2-9-35-10-13-41-14-11-35)17-20-3-5-21(6-4-20)23-15-22(30)7-8-24(23)31;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;9-5-1-2-8-3-6-10-7-4-8/h3-8,15-16,27,38H,2,9-14,17-18H2,1H3,(H,32,33)(H,34,39);2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33);9H,1-7H2/t27-;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;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?
(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate has a molecular weight of 1222.14 g/mol, XLogP of 5.21, 25 rotatable bonds, 8 hydrogen bond donors, and 18 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;3-morpholin-4-ylpropan-1-ol;3-morpholin-4-ylpropyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 158111663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).