(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid

C58H72Cl2F2N10O7 — CID 157478375

About (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid

(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 157478375) has the molecular formula C58H72Cl2F2N10O7 and a molecular weight of 1130.18 g/mol. Its IUPAC name is (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid
• PubChem CID: 157478375
• Molecular Formula: C58H72Cl2F2N10O7
• Molecular Weight: 1130.18 g/mol
• Exact Mass: 1128.49
• IUPAC Name: (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid
• SMILES: CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1Cl.CCN1CCC2(CC1)C[C@@H]2C(=O)O.N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1Cl
• InChI: InChI=1S/C29H35ClFN5O3.C19H20ClFN4O2.C10H17NO2/c1-2-36-15-12-29(13-16-36)18-21(29)27(38)33-22(6-4-3-5-7-23(37)28-32-14-17-39-28)24-25(30)35-26(34-24)19-8-10-20(31)11-9-19;20-17-16(24-18(25-17)12-6-8-13(21)9-7-12)14(22)4-2-1-3-5-15(26)19-23-10-11-27-19;1-2-11-5-3-10(4-6-11)7-8(10)9(12)13/h8-11,14,17,21-22H,2-7,12-13,15-16,18H2,1H3,(H,33,38)(H,34,35);6-11,14H,1-5,22H2,(H,24,25);8H,2-7H2,1H3,(H,12,13)/t21-,22+;14-;8-/m101/s1
• InChIKey: BVWDLLNUEAFUNQ-FRDDWNLRSA-N
• XLogP: 11.85
• TPSA: 242.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.18
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid?

The IUPAC name of (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid (CID 157478375) is (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid.

What is the SMILES notation for (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid?

The canonical SMILES for (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid is CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1Cl.CCN1CCC2(CC1)C[C@@H]2C(=O)O.N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1Cl.

What is the InChIKey of (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid?

The InChIKey is BVWDLLNUEAFUNQ-FRDDWNLRSA-N. The full InChI is InChI=1S/C29H35ClFN5O3.C19H20ClFN4O2.C10H17NO2/c1-2-36-15-12-29(13-16-36)18-21(29)27(38)33-22(6-4-3-5-7-23(37)28-32-14-17-39-28)24-25(30)35-26(34-24)19-8-10-20(31)11-9-19;20-17-16(24-18(25-17)12-6-8-13(21)9-7-12)14(22)4-2-1-3-5-15(26)19-23-10-11-27-19;1-2-11-5-3-10(4-6-11)7-8(10)9(12)13/h8-11,14,17,21-22H,2-7,12-13,15-16,18H2,1H3,(H,33,38)(H,34,35);6-11,14H,1-5,22H2,(H,24,25);8H,2-7H2,1H3,(H,12,13)/t21-,22+;14-;8-/m101/s1.

What are the key properties of (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid?

(7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 1130.18 g/mol, XLogP of 11.85, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-amino-7-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-1-(1,3-oxazol-2-yl)heptan-1-one;(2S)-N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide;(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 157478375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).