2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid

C35H34N6O5 — CID 24769546

IUPAC2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3C(=O)NCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C35H34N6O5/c1-3-46-28-9-6-8-26(18-28)41-21-30(38-33(41)24-13-11-23(2)12-14-24)35(45)40-16-15-39(22-31(40)34(44)37-20-32(42)43)27-17-25-7-4-5-10-29(25)36-19-27/h4-14,17-19,21,31H,3,15-16,20,22H2,1-2H3,(H,37,44)(H,42,43)/t31-/m0/s1
InChIKeyQKHVTHLTEWQMRA-HKBQPEDESA-N
MW618.69 g/mol
LogP4.33
Rot. Bonds9

About 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid (PubChem CID 24769546) has the molecular formula C35H34N6O5 and a molecular weight of 618.69 g/mol. Its IUPAC name is 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid
PubChem CID24769546
Molecular FormulaC35H34N6O5
Molecular Weight618.69 g/mol
Exact Mass618.26
IUPAC Name2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid
SMILESCCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3C(=O)NCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C35H34N6O5/c1-3-46-28-9-6-8-26(18-28)41-21-30(38-33(41)24-13-11-23(2)12-14-24)35(45)40-16-15-39(22-31(40)34(44)37-20-32(42)43)27-17-25-7-4-5-10-29(25)36-19-27/h4-14,17-19,21,31H,3,15-16,20,22H2,1-2H3,(H,37,44)(H,42,43)/t31-/m0/s1
InChIKeyQKHVTHLTEWQMRA-HKBQPEDESA-N
XLogP4.33
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Laniquidar
CID 6450806
3-((R)-3-(acetamidomethyl)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 24769543
3-((S)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)-3-(isopropylcarbamoyl)piperazin-1-yl)-1-naphthoic acid
CID 24769604
3-(((S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-4-(quinolin-3-yl)piperazin-2-yl)methoxy)-3-oxopropanoic acid
CID 24769605
(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazol-4-yl)(4-(naphthalen-2-yl)piperazin-1-yl)methanone
CID 24785703
3-((S)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-3-(isopropylcarbamoyl)piperazin-1-yl)-1-naphthoic acid
CID 44562301
((S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-4-(quinolin-3-yl)piperazin-2-yl)methyl acetate
CID 44562311
3-((S)-3-(acetamidomethyl)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)piperazin-1-yl)-1-naphthoic acid
CID 44562297
3-((S)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-3-((3-methylureido)methyl)piperazin-1-yl)-1-naphthoic acid
CID 44562299
3-((R)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-3-(isopropylcarbamoyl)piperazin-1-yl)-1-naphthoic acid
CID 44562300
3-((R)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole-4-carbonyl)-3-((3-methylureido)methyl)piperazin-1-yl)-1-naphthoic acid
CID 44562304
((R)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazole-4-carbonyl)-4-(quinolin-3-yl)piperazin-2-yl)methyl acetate
CID 44562305

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid (CID 24769546) is 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid is CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3C(=O)NCC(=O)O)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid?
The InChIKey is QKHVTHLTEWQMRA-HKBQPEDESA-N. The full InChI is InChI=1S/C35H34N6O5/c1-3-46-28-9-6-8-26(18-28)41-21-30(38-33(41)24-13-11-23(2)12-14-24)35(45)40-16-15-39(22-31(40)34(44)37-20-32(42)43)27-17-25-7-4-5-10-29(25)36-19-27/h4-14,17-19,21,31H,3,15-16,20,22H2,1-2H3,(H,37,44)(H,42,43)/t31-/m0/s1.
What are the key properties of 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid has a molecular weight of 618.69 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[1-(3-ethoxyphenyl)-2-(4-methylphenyl)imidazole-4-carbonyl]-4-quinolin-3-ylpiperazine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 24769546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).