3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride

C30H29Cl2FN6O2 — CID 69437244

IUPAC3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
SMILESC[C@H](N)C(=O)Nc1cc(C(=O)NCCc2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1.Cl.Cl
InChIInChI=1S/C30H27FN6O2.2ClH/c1-18(32)29(38)36-25-13-22(12-23(14-25)30(39)33-11-10-19-6-8-24(31)9-7-19)27-17-35-28(37-27)26-15-20-4-2-3-5-21(20)16-34-26;;/h2-9,12-18H,10-11,32H2,1H3,(H,33,39)(H,35,37)(H,36,38);2*1H/t18-;;/m0../s1
InChIKeyUACGIMWOZCUQMA-NTEVMMBTSA-N
MW595.51 g/mol
LogP5.53
Rot. Bonds8

About 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride

3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride (PubChem CID 69437244) has the molecular formula C30H29Cl2FN6O2 and a molecular weight of 595.51 g/mol. Its IUPAC name is 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
PubChem CID69437244
Molecular FormulaC30H29Cl2FN6O2
Molecular Weight595.51 g/mol
Exact Mass594.17
IUPAC Name3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
SMILESC[C@H](N)C(=O)Nc1cc(C(=O)NCCc2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1.Cl.Cl
InChIInChI=1S/C30H27FN6O2.2ClH/c1-18(32)29(38)36-25-13-22(12-23(14-25)30(39)33-11-10-19-6-8-24(31)9-7-19)27-17-35-28(37-27)26-15-20-4-2-3-5-21(20)16-34-26;;/h2-9,12-18H,10-11,32H2,1H3,(H,33,39)(H,35,37)(H,36,38);2*1H/t18-;;/m0../s1
InChIKeyUACGIMWOZCUQMA-NTEVMMBTSA-N
XLogP5.53
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.51
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
CID 69437175
N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide
CID 91319187
5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 10605421
N-[2-(4-fluorophenyl)ethyl]quinoline-3-carboxamide
CID 110694769
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CID 115152538
3-N-[2-(4-fluorophenyl)ethyl]-5-N-phenylpyridine-3,5-dicarboxamide
CID 109106358
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
2-amino-N-(4-fluorophenyl)propanamide;hydrochloride
CID 56832255
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]naphthalene-2-carboxamide
CID 18575464
5-N-(4-fluorophenyl)-3-N-[2-(4-fluorophenyl)ethyl]pyridine-3,5-dicarboxamide
CID 109106374
N-[2-(4-fluorophenyl)ethyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 110692472
3-N-(4-fluorophenyl)-1-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109055517

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride?
The IUPAC name of 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride (CID 69437244) is 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride.
What is the SMILES notation for 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride?
The canonical SMILES for 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride is C[C@H](N)C(=O)Nc1cc(C(=O)NCCc2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1.Cl.Cl.
What is the InChIKey of 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride?
The InChIKey is UACGIMWOZCUQMA-NTEVMMBTSA-N. The full InChI is InChI=1S/C30H27FN6O2.2ClH/c1-18(32)29(38)36-25-13-22(12-23(14-25)30(39)33-11-10-19-6-8-24(31)9-7-19)27-17-35-28(37-27)26-15-20-4-2-3-5-21(20)16-34-26;;/h2-9,12-18H,10-11,32H2,1H3,(H,33,39)(H,35,37)(H,36,38);2*1H/t18-;;/m0../s1.
What are the key properties of 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride?
3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride has a molecular weight of 595.51 g/mol, XLogP of 5.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride is sourced from PubChem (CID 69437244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).