5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)

C68H74F3N17O8 — CID 159210723

IUPAC5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)
SMILESCN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.N#Cc1nc(-c2ccc(F)cc2)[nH]c1[C@@H](N)CCCCCC(=O)c1ncco1
InChIInChI=1S/2C24H27FN6O3.C20H20FN5O2/c2*1-31(2)15-21(33)28-18(6-4-3-5-7-20(32)24-27-12-13-34-24)22-19(14-26)29-23(30-22)16-8-10-17(25)11-9-16;21-14-8-6-13(7-9-14)19-25-16(12-22)18(26-19)15(23)4-2-1-3-5-17(27)20-24-10-11-28-20/h2*8-13,18H,3-7,15H2,1-2H3,(H,28,33)(H,29,30);6-11,15H,1-5,23H2,(H,25,26)/t2*18-;15-/m000/s1
InChIKeyKQLPPCZCPHSWRK-ZRGGFUJBSA-N
MW1314.44 g/mol
LogP11.16
Rot. Bonds33

About 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)

5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) (PubChem CID 159210723) has the molecular formula C68H74F3N17O8 and a molecular weight of 1314.44 g/mol. Its IUPAC name is 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide).

Molecular Properties

Compound Name5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)
PubChem CID159210723
Molecular FormulaC68H74F3N17O8
Molecular Weight1314.44 g/mol
Exact Mass1313.59
IUPAC Name5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)
SMILESCN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.N#Cc1nc(-c2ccc(F)cc2)[nH]c1[C@@H](N)CCCCCC(=O)c1ncco1
InChIInChI=1S/2C24H27FN6O3.C20H20FN5O2/c2*1-31(2)15-21(33)28-18(6-4-3-5-7-20(32)24-27-12-13-34-24)22-19(14-26)29-23(30-22)16-8-10-17(25)11-9-16;21-14-8-6-13(7-9-14)19-25-16(12-22)18(26-19)15(23)4-2-1-3-5-17(27)20-24-10-11-28-20/h2*8-13,18H,3-7,15H2,1-2H3,(H,28,33)(H,29,30);6-11,15H,1-5,23H2,(H,25,26)/t2*18-;15-/m000/s1
InChIKeyKQLPPCZCPHSWRK-ZRGGFUJBSA-N
XLogP11.16
TPSA377.41 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001314.44
LogP ≤ 511.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) with MolForge

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Related Compounds

US12331044, Example 1
CID 146317609
US12331044, Example 8
CID 155924154
(5R)-5-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5-(6-oxazol-2-yl-6-oxo-hexyl)pyrrolidin-2-one
CID 146317348
5-[(1S)-1-amino-7-oxazol-2-yl-7-oxo-heptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile
CID 146317376
4-[4-(4-fluorophenyl)-1H-imidazol-2-yl]-4-(6-oxazol-2-yl-6-oxo-hexyl)oxazolidin-2-one
CID 146317383
US12331044, Example 138
CID 148948089
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxazol-2-yl-7-oxo-heptyl]-2-(dimethylamino)acetamide
CID 155924131
US12331044, Example 139
CID 155924170
US12331044, Example 135
CID 155924626
US12331044, Example 187
CID 155925023
US12331044, Example 136
CID 155925144
US12331044, Example 137
CID 155925145

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)?
The IUPAC name of 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) (CID 159210723) is 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide).
What is the SMILES notation for 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)?
The canonical SMILES for 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) is CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.N#Cc1nc(-c2ccc(F)cc2)[nH]c1[C@@H](N)CCCCCC(=O)c1ncco1.
What is the InChIKey of 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)?
The InChIKey is KQLPPCZCPHSWRK-ZRGGFUJBSA-N. The full InChI is InChI=1S/2C24H27FN6O3.C20H20FN5O2/c2*1-31(2)15-21(33)28-18(6-4-3-5-7-20(32)24-27-12-13-34-24)22-19(14-26)29-23(30-22)16-8-10-17(25)11-9-16;21-14-8-6-13(7-9-14)19-25-16(12-22)18(26-19)15(23)4-2-1-3-5-17(27)20-24-10-11-28-20/h2*8-13,18H,3-7,15H2,1-2H3,(H,28,33)(H,29,30);6-11,15H,1-5,23H2,(H,25,26)/t2*18-;15-/m000/s1.
What are the key properties of 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)?
5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) has a molecular weight of 1314.44 g/mol, XLogP of 11.16, 33 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile;bis(N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) is sourced from PubChem (CID 159210723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).