N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide

C25H21N3O5 — CID 90371415

IUPACN-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(C#Cc2ccc(O)cc2)c1
InChIInChI=1S/C25H21N3O5/c26-24(30)22(14-9-17-4-2-1-3-5-17)27-25(31)20-11-15-23(28(32)33)19(16-20)10-6-18-7-12-21(29)13-8-18/h1-5,7-8,11-13,15-16,22,29H,9,14H2,(H2,26,30)(H,27,31)/t22-/m0/s1
InChIKeyWWFPFVZFHPLUBG-QFIPXVFZSA-N
MW443.46 g/mol
LogP2.92
Rot. Bonds7

About N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide

N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide (PubChem CID 90371415) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide
PubChem CID90371415
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC NameN-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide
SMILESNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(C#Cc2ccc(O)cc2)c1
InChIInChI=1S/C25H21N3O5/c26-24(30)22(14-9-17-4-2-1-3-5-17)27-25(31)20-11-15-23(28(32)33)19(16-20)10-6-18-7-12-21(29)13-8-18/h1-5,7-8,11-13,15-16,22,29H,9,14H2,(H2,26,30)(H,27,31)/t22-/m0/s1
InChIKeyWWFPFVZFHPLUBG-QFIPXVFZSA-N
XLogP2.92
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-nitro-3-(2-phenylethynyl)benzoyl]amino]-4-phenylbutanoic acid
CID 144689759
tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371419
tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371445
tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 162024782
N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685998
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
1-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-N-[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065478
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 90371442
2-acetamido-4-phenylbutanamide
CID 67451841
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide (CID 90371415) is N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide is NC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])c(C#Cc2ccc(O)cc2)c1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide?
The InChIKey is WWFPFVZFHPLUBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21N3O5/c26-24(30)22(14-9-17-4-2-1-3-5-17)27-25(31)20-11-15-23(28(32)33)19(16-20)10-6-18-7-12-21(29)13-8-18/h1-5,7-8,11-13,15-16,22,29H,9,14H2,(H2,26,30)(H,27,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide?
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide has a molecular weight of 443.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-3-[2-(4-hydroxyphenyl)ethynyl]-4-nitrobenzamide is sourced from PubChem (CID 90371415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).