(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

C29H35ClFN5O3 — CID 155924769

About (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)-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 (PubChem CID 155924769) has the molecular formula C29H35ClFN5O3 and a molecular weight of 556.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155924769
• Molecular Formula: C29H35ClFN5O3
• Molecular Weight: 556.08 g/mol
• Exact Mass: 555.24
• IUPAC Name: (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
• SMILES: CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1Cl
• InChI: InChI=1S/C29H35ClFN5O3/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/h8-11,14,17,21-22H,2-7,12-13,15-16,18H2,1H3,(H,33,38)(H,34,35)/t21-,22+/m1/s1
• InChIKey: CEXCZCFCHBTOJB-YADHBBJMSA-N
• XLogP: 5.97
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.08
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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 (CID 155924769) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1Cl.

What is the InChIKey of (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?

The InChIKey is CEXCZCFCHBTOJB-YADHBBJMSA-N. The full InChI is InChI=1S/C29H35ClFN5O3/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/h8-11,14,17,21-22H,2-7,12-13,15-16,18H2,1H3,(H,33,38)(H,34,35)/t21-,22+/m1/s1.

What are the key properties of (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)-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 has a molecular weight of 556.08 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155924769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).