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

C56H68Cl2F2N10O11 — CID 157351881

About (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (PubChem CID 157351881) has the molecular formula C56H68Cl2F2N10O11 and a molecular weight of 1166.12 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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
• PubChem CID: 157351881
• Molecular Formula: C56H68Cl2F2N10O11
• Molecular Weight: 1166.12 g/mol
• Exact Mass: 1164.44
• IUPAC Name: (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
• SMILES: 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)OCCCCN(C)C)[nH]n1.CN(C)CCCCO
• InChI: InChI=1S/C28H33ClFN5O5.C22H20ClFN4O5.C6H15NO/c1-18(36)24-15-25(32-31-24)27(38)33-35(17-26(37)28(39)40-13-5-4-12-34(2)3)16-19-6-8-20(9-7-19)22-14-21(29)10-11-23(22)30;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;1-7(2)5-3-4-6-8/h6-11,14-15,26,37H,4-5,12-13,16-17H2,1-3H3,(H,31,32)(H,33,38);2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33);8H,3-6H2,1-2H3/t26-;20-;/m11./s1
• InChIKey: BHQAOBOTLRXNHV-NWPIBAJBSA-N
• XLogP: 6.45
• TPSA: 286.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1166.12
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (CID 157351881) is (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (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)OCCCCN(C)C)[nH]n1.CN(C)CCCCO.

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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?

The InChIKey is BHQAOBOTLRXNHV-NWPIBAJBSA-N. The full InChI is InChI=1S/C28H33ClFN5O5.C22H20ClFN4O5.C6H15NO/c1-18(36)24-15-25(32-31-24)27(38)33-35(17-26(37)28(39)40-13-5-4-12-34(2)3)16-19-6-8-20(9-7-19)22-14-21(29)10-11-23(22)30;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;1-7(2)5-3-4-6-8/h6-11,14-15,26,37H,4-5,12-13,16-17H2,1-3H3,(H,31,32)(H,33,38);2-9,20,30H,10-11H2,1H3,(H,25,26)(H,27,31)(H,32,33);8H,3-6H2,1-2H3/t26-;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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate has a molecular weight of 1166.12 g/mol, XLogP of 6.45, 27 rotatable bonds, 8 hydrogen bond donors, and 16 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;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 157351881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).