(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide

C33H43N5O3 — CID 162506760

IUPAC(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(-c3ccccc3)[nH]c2=O)[nH]1
InChIInChI=1S/C33H43N5O3/c1-3-24(39)13-9-6-10-14-28(37-32(41)26-21-33(26)17-19-38(4-2)20-18-33)30-34-22-29(35-30)25-15-16-27(36-31(25)40)23-11-7-5-8-12-23/h5,7-8,11-12,15-16,22,26,28H,3-4,6,9-10,13-14,17-21H2,1-2H3,(H,34,35)(H,36,40)(H,37,41)/t26-,28+/m1/s1
InChIKeySOGLRFYVWLNDOX-IAPPQJPRSA-N
MW557.74 g/mol
LogP5.64
Rot. Bonds13

About (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506760) has the molecular formula C33H43N5O3 and a molecular weight of 557.74 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506760
Molecular FormulaC33H43N5O3
Molecular Weight557.74 g/mol
Exact Mass557.34
IUPAC Name(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(-c3ccccc3)[nH]c2=O)[nH]1
InChIInChI=1S/C33H43N5O3/c1-3-24(39)13-9-6-10-14-28(37-32(41)26-21-33(26)17-19-38(4-2)20-18-33)30-34-22-29(35-30)25-15-16-27(36-31(25)40)23-11-7-5-8-12-23/h5,7-8,11-12,15-16,22,26,28H,3-4,6,9-10,13-14,17-21H2,1-2H3,(H,34,35)(H,36,40)(H,37,41)/t26-,28+/m1/s1
InChIKeySOGLRFYVWLNDOX-IAPPQJPRSA-N
XLogP5.64
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506760) is (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(-c3ccccc3)[nH]c2=O)[nH]1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is SOGLRFYVWLNDOX-IAPPQJPRSA-N. The full InChI is InChI=1S/C33H43N5O3/c1-3-24(39)13-9-6-10-14-28(37-32(41)26-21-33(26)17-19-38(4-2)20-18-33)30-34-22-29(35-30)25-15-16-27(36-31(25)40)23-11-7-5-8-12-23/h5,7-8,11-12,15-16,22,26,28H,3-4,6,9-10,13-14,17-21H2,1-2H3,(H,34,35)(H,36,40)(H,37,41)/t26-,28+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).