(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

C23H28N4O3 — CID 162695761

IUPAC(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESO=C(NCc1ccccc1)C(O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CC2(CC2)CN1
InChIInChI=1S/C23H28N4O3/c28-20(22(30)25-14-16-5-2-1-3-6-16)18(11-17-7-4-10-24-13-17)27-21(29)19-12-23(8-9-23)15-26-19/h1-7,10,13,18-20,26,28H,8-9,11-12,14-15H2,(H,25,30)(H,27,29)/t18-,19-,20?/m0/s1
InChIKeyHUDXTQVOGNEVGM-NFBCFJMWSA-N
MW408.50 g/mol
LogP0.93
Rot. Bonds8

About (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695761) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162695761
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILESO=C(NCc1ccccc1)C(O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CC2(CC2)CN1
InChIInChI=1S/C23H28N4O3/c28-20(22(30)25-14-16-5-2-1-3-6-16)18(11-17-7-4-10-24-13-17)27-21(29)19-12-23(8-9-23)15-26-19/h1-7,10,13,18-20,26,28H,8-9,11-12,14-15H2,(H,25,30)(H,27,29)/t18-,19-,20?/m0/s1
InChIKeyHUDXTQVOGNEVGM-NFBCFJMWSA-N
XLogP0.93
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Related Compounds

3-amino-N-benzyl-2-hydroxy-4-pyridin-3-ylbutanamide;dihydrochloride
CID 162386460
(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-(1H-pyrazol-5-yl)butan-2-yl]-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695887
(2S,4S)-N-[4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropylpyrrolidine-2-carboxamide
CID 162695747
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
N-[(4-fluorophenyl)methyl]-2-phenyl-3-pyridin-3-ylpropanamide
CID 110409718
(2S)-2-hydroxy-4-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 169192519
N-[(4-methylphenyl)methyl]-2-phenyl-3-pyridin-3-ylpropanamide
CID 110409246
(1R)-2,2-diphenyl-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 683234
(8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-3-ene-8-carboxamide
CID 123516333
N-[(3-phenoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56902404
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]benzamide
CID 2972339
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 78149656

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695761) is (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is O=C(NCc1ccccc1)C(O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CC2(CC2)CN1.
What is the InChIKey of (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is HUDXTQVOGNEVGM-NFBCFJMWSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-20(22(30)25-14-16-5-2-1-3-6-16)18(11-17-7-4-10-24-13-17)27-21(29)19-12-23(8-9-23)15-26-19/h1-7,10,13,18-20,26,28H,8-9,11-12,14-15H2,(H,25,30)(H,27,29)/t18-,19-,20?/m0/s1.
What are the key properties of (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-pyridin-3-ylbutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).