(2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide

C23H22N6O2 — CID 71458766

IUPAC(2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide
SMILESO=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1cnc[nH]1
InChIInChI=1S/C23H22N6O2/c30-22-21(11-18(12-27-22)17-6-8-24-9-7-17)29-23(31)20(10-16-4-2-1-3-5-16)26-14-19-13-25-15-28-19/h1-9,11-13,15,20,26H,10,14H2,(H,25,28)(H,27,30)(H,29,31)/t20-/m0/s1
InChIKeyYDNREWDUBHJQBI-FQEVSTJZSA-N
MW414.47 g/mol
LogP2.50
Rot. Bonds8

About (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide

(2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide (PubChem CID 71458766) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide
PubChem CID71458766
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide
SMILESO=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1cnc[nH]1
InChIInChI=1S/C23H22N6O2/c30-22-21(11-18(12-27-22)17-6-8-24-9-7-17)29-23(31)20(10-16-4-2-1-3-5-16)26-14-19-13-25-15-28-19/h1-9,11-13,15,20,26H,10,14H2,(H,25,28)(H,27,30)(H,29,31)/t20-/m0/s1
InChIKeyYDNREWDUBHJQBI-FQEVSTJZSA-N
XLogP2.50
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide (CID 71458766) is (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide is O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1cnc[nH]1.
What is the InChIKey of (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide?
The InChIKey is YDNREWDUBHJQBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-22-21(11-18(12-27-22)17-6-8-24-9-7-17)29-23(31)20(10-16-4-2-1-3-5-16)26-14-19-13-25-15-28-19/h1-9,11-13,15,20,26H,10,14H2,(H,25,28)(H,27,30)(H,29,31)/t20-/m0/s1.
What are the key properties of (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide?
(2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide has a molecular weight of 414.47 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-imidazol-5-ylmethylamino)-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 71458766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).