tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate

C38H50N4O4 — CID 123634840

IUPACtert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate
SMILESCC(C)C(CC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(CC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C38H50N4O4/c1-23(2)29(19-33(43)45-37(5,6)7)35-39-21-31(41-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)32-22-40-36(42-32)30(24(3)4)20-34(44)46-38(8,9)10/h11-18,21-24,29-30H,19-20H2,1-10H3,(H,39,41)(H,40,42)
InChIKeyBULLVOUYFWUDBM-UHFFFAOYSA-N
MW626.84 g/mol
LogP9.08
Rot. Bonds11

About tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate

tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate (PubChem CID 123634840) has the molecular formula C38H50N4O4 and a molecular weight of 626.84 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate
PubChem CID123634840
Molecular FormulaC38H50N4O4
Molecular Weight626.84 g/mol
Exact Mass626.38
IUPAC Nametert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate
SMILESCC(C)C(CC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(CC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C38H50N4O4/c1-23(2)29(19-33(43)45-37(5,6)7)35-39-21-31(41-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)32-22-40-36(42-32)30(24(3)4)20-34(44)46-38(8,9)10/h11-18,21-24,29-30H,19-20H2,1-10H3,(H,39,41)(H,40,42)
InChIKeyBULLVOUYFWUDBM-UHFFFAOYSA-N
XLogP9.08
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate with MolForge

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Related Compounds

(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide
CID 90469062
tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate
CID 123955474
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878799
tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 71129701
tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate
CID 90878732
1-[[(3S)-3-[5-[4-[4-[2-[(3S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide
CID 90469459
1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide
CID 123148616
4-[5-[4-[4-[2-(3-oxobutyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentan-2-one
CID 123956504
tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate
CID 130415178
[3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid
CID 69443380
2-[[1-[5-[4-[4-[2-(1-acetamido-2,2-dimethylpropyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetic acid
CID 134570895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate?
The IUPAC name of tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate (CID 123634840) is tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate?
The canonical SMILES for tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate is CC(C)C(CC(=O)OC(C)(C)C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(CC(=O)OC(C)(C)C)C(C)C)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate?
The InChIKey is BULLVOUYFWUDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O4/c1-23(2)29(19-33(43)45-37(5,6)7)35-39-21-31(41-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)32-22-40-36(42-32)30(24(3)4)20-34(44)46-38(8,9)10/h11-18,21-24,29-30H,19-20H2,1-10H3,(H,39,41)(H,40,42).
What are the key properties of tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate?
tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate has a molecular weight of 626.84 g/mol, XLogP of 9.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate is sourced from PubChem (CID 123634840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).