(2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide

C19H21N5O — CID 67902417

IUPAC(2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C(=O)[C@@H](N)Cc2cnc[nH]2)c2ccccc2N)cc1
InChIInChI=1S/C19H21N5O/c1-13-6-8-15(9-7-13)24(18-5-3-2-4-16(18)20)19(25)17(21)10-14-11-22-12-23-14/h2-9,11-12,17H,10,20-21H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyQKTWVHGWPJKYDR-KRWDZBQOSA-N
MW335.41 g/mol
LogP2.54
Rot. Bonds5

About (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide

(2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide (PubChem CID 67902417) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide
PubChem CID67902417
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C(=O)[C@@H](N)Cc2cnc[nH]2)c2ccccc2N)cc1
InChIInChI=1S/C19H21N5O/c1-13-6-8-15(9-7-13)24(18-5-3-2-4-16(18)20)19(25)17(21)10-14-11-22-12-23-14/h2-9,11-12,17H,10,20-21H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyQKTWVHGWPJKYDR-KRWDZBQOSA-N
XLogP2.54
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(2-aminophenyl)-N-benzyl-3-(1H-imidazol-5-yl)propanamide
CID 67902448
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one
CID 90666277
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)propanamide
CID 46987995
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide (CID 67902417) is (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide is Cc1ccc(N(C(=O)[C@@H](N)Cc2cnc[nH]2)c2ccccc2N)cc1.
What is the InChIKey of (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide?
The InChIKey is QKTWVHGWPJKYDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-6-8-15(9-7-13)24(18-5-3-2-4-16(18)20)19(25)17(21)10-14-11-22-12-23-14/h2-9,11-12,17H,10,20-21H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide?
(2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide has a molecular weight of 335.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-aminophenyl)-3-(1H-imidazol-5-yl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 67902417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).