(2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide

C33H42FN5O4 — CID 155925268

IUPAC(2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC3CCC3)ccc2F)[nH]1
InChIInChI=1S/C33H42FN5O4/c1-2-39-16-13-33(14-17-39)20-25(33)31(41)38-27(9-4-3-5-10-29(40)32-35-15-18-42-32)30-36-21-28(37-30)24-19-23(11-12-26(24)34)43-22-7-6-8-22/h11-12,15,18-19,21-22,25,27H,2-10,13-14,16-17,20H2,1H3,(H,36,37)(H,38,41)/t25-,27+/m1/s1
InChIKeyHYLANCAMDDUQGR-VPUSJEBWSA-N
MW591.73 g/mol
LogP6.25
Rot. Bonds14

About (2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 155925268) has the molecular formula C33H42FN5O4 and a molecular weight of 591.73 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-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-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID155925268
Molecular FormulaC33H42FN5O4
Molecular Weight591.73 g/mol
Exact Mass591.32
IUPAC Name(2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1ncc(-c2cc(OC3CCC3)ccc2F)[nH]1
InChIInChI=1S/C33H42FN5O4/c1-2-39-16-13-33(14-17-39)20-25(33)31(41)38-27(9-4-3-5-10-29(40)32-35-15-18-42-32)30-36-21-28(37-30)24-19-23(11-12-26(24)34)43-22-7-6-8-22/h11-12,15,18-19,21-22,25,27H,2-10,13-14,16-17,20H2,1H3,(H,36,37)(H,38,41)/t25-,27+/m1/s1
InChIKeyHYLANCAMDDUQGR-VPUSJEBWSA-N
XLogP6.25
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-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-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (CID 155925268) is (2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-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-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-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-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-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)c1ncc(-c2cc(OC3CCC3)ccc2F)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is HYLANCAMDDUQGR-VPUSJEBWSA-N. The full InChI is InChI=1S/C33H42FN5O4/c1-2-39-16-13-33(14-17-39)20-25(33)31(41)38-27(9-4-3-5-10-29(40)32-35-15-18-42-32)30-36-21-28(37-30)24-19-23(11-12-26(24)34)43-22-7-6-8-22/h11-12,15,18-19,21-22,25,27H,2-10,13-14,16-17,20H2,1H3,(H,36,37)(H,38,41)/t25-,27+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 591.73 g/mol, XLogP of 6.25, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 155925268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).