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

C65H74Cl3F3N14O8 — CID 161386877

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

(7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) (PubChem CID 161386877) has the molecular formula C65H74Cl3F3N14O8 and a molecular weight of 1342.75 g/mol. Its IUPAC name is (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide).

Molecular Properties

• Compound Name: (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)
• PubChem CID: 161386877
• Molecular Formula: C65H74Cl3F3N14O8
• Molecular Weight: 1342.75 g/mol
• Exact Mass: 1340.48
• IUPAC Name: (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)
• SMILES: CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nc(-c2ccc(F)cc2)c(Cl)[nH]1.CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nc(-c2ccc(F)cc2)c(Cl)[nH]1.N[C@@H](CCCCCC(=O)c1ccon1)c1nc(-c2ccc(F)cc2)c(Cl)[nH]1
• InChI: InChI=1S/2C23H27ClFN5O3.C19H20ClFN4O2/c2*1-30(2)14-20(32)26-18(6-4-3-5-7-19(31)17-12-13-33-29-17)23-27-21(22(24)28-23)15-8-10-16(25)11-9-15;20-18-17(12-6-8-13(21)9-7-12)23-19(24-18)14(22)4-2-1-3-5-16(26)15-10-11-27-25-15/h2*8-13,18H,3-7,14H2,1-2H3,(H,26,32)(H,27,28);6-11,14H,1-5,22H2,(H,23,24)/t2*18-;14-/m000/s1
• InChIKey: VSLVRGGLSCJHEX-UVFAJUOASA-N
• XLogP: 13.51
• TPSA: 306.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1342.75
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)?

The IUPAC name of (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) (CID 161386877) is (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide).

What is the SMILES notation for (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)?

The canonical SMILES for (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) is CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nc(-c2ccc(F)cc2)c(Cl)[nH]1.CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1nc(-c2ccc(F)cc2)c(Cl)[nH]1.N[C@@H](CCCCCC(=O)c1ccon1)c1nc(-c2ccc(F)cc2)c(Cl)[nH]1.

What is the InChIKey of (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)?

The InChIKey is VSLVRGGLSCJHEX-UVFAJUOASA-N. The full InChI is InChI=1S/2C23H27ClFN5O3.C19H20ClFN4O2/c2*1-30(2)14-20(32)26-18(6-4-3-5-7-19(31)17-12-13-33-29-17)23-27-21(22(24)28-23)15-8-10-16(25)11-9-15;20-18-17(12-6-8-13(21)9-7-12)23-19(24-18)14(22)4-2-1-3-5-16(26)15-10-11-27-25-15/h2*8-13,18H,3-7,14H2,1-2H3,(H,26,32)(H,27,28);6-11,14H,1-5,22H2,(H,23,24)/t2*18-;14-/m000/s1.

What are the key properties of (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide)?

(7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) has a molecular weight of 1342.75 g/mol, XLogP of 13.51, 33 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-amino-7-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;bis(N-[(1S)-1-[5-chloro-4-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide) is sourced from PubChem (CID 161386877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).