N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide

C23H21N5O2 — CID 59879984

IUPACN-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C23H21N5O2/c24-21(29)19(8-6-15-4-2-1-3-5-15)28-23(30)17-7-9-18-20(14-17)27-22(26-18)16-10-12-25-13-11-16/h1-5,7,9-14,19H,6,8H2,(H2,24,29)(H,26,27)(H,28,30)/t19-/m0/s1
InChIKeyLABFTNFFLOQPPJ-IBGZPJMESA-N
MW399.45 g/mol
LogP2.84
Rot. Bonds7

About N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide

N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide (PubChem CID 59879984) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
PubChem CID59879984
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C23H21N5O2/c24-21(29)19(8-6-15-4-2-1-3-5-15)28-23(30)17-7-9-18-20(14-17)27-22(26-18)16-10-12-25-13-11-16/h1-5,7,9-14,19H,6,8H2,(H2,24,29)(H,26,27)(H,28,30)/t19-/m0/s1
InChIKeyLABFTNFFLOQPPJ-IBGZPJMESA-N
XLogP2.84
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685998
N-[(2S)-1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880086
N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686016
N-[1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685990
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880041
N-[1-amino-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685953
N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 142034878
N-[1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686024
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685984
N-(4-phenylbutan-2-yl)-2-pyridin-1-ium-4-yl-3H-benzimidazole-5-carboxamide
CID 18686014
methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 18685918
N-[1-(2-fluoroethylamino)-1-oxo-3-phenylsulfanylpropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685925

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide (CID 59879984) is N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide is NC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is LABFTNFFLOQPPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N5O2/c24-21(29)19(8-6-15-4-2-1-3-5-15)28-23(30)17-7-9-18-20(14-17)27-22(26-18)16-10-12-25-13-11-16/h1-5,7,9-14,19H,6,8H2,(H2,24,29)(H,26,27)(H,28,30)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59879984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).