N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide

C40H54N4O2 — CID 159839738

IUPACN-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide
SMILESCC(C)(C)CC(=O)C(C1=NC=C(c2ccc(-c3ccc(-c4cnc(C(C(=O)NC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)C1)C(C)(C)C
InChIInChI=1S/C40H54N4O2/c1-37(2,3)22-32(45)33(38(4,5)6)30-21-29(23-41-30)27-15-13-25(14-16-27)26-17-19-28(20-18-26)31-24-42-35(43-31)34(39(7,8)9)36(46)44-40(10,11)12/h13-20,23-24,33-34H,21-22H2,1-12H3,(H,42,43)(H,44,46)
InChIKeyNONJNWMNTLKZLB-UHFFFAOYSA-N
MW622.90 g/mol
LogP9.64
Rot. Bonds8

About N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide

N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide (PubChem CID 159839738) has the molecular formula C40H54N4O2 and a molecular weight of 622.90 g/mol. Its IUPAC name is N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide.

Molecular Properties

Compound NameN-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide
PubChem CID159839738
Molecular FormulaC40H54N4O2
Molecular Weight622.90 g/mol
Exact Mass622.42
IUPAC NameN-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide
SMILESCC(C)(C)CC(=O)C(C1=NC=C(c2ccc(-c3ccc(-c4cnc(C(C(=O)NC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)C1)C(C)(C)C
InChIInChI=1S/C40H54N4O2/c1-37(2,3)22-32(45)33(38(4,5)6)30-21-29(23-41-30)27-15-13-25(14-16-27)26-17-19-28(20-18-26)31-24-42-35(43-31)34(39(7,8)9)36(46)44-40(10,11)12/h13-20,23-24,33-34H,21-22H2,1-12H3,(H,42,43)(H,44,46)
InChIKeyNONJNWMNTLKZLB-UHFFFAOYSA-N
XLogP9.64
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
CID 158181875
2-(cyclohexen-1-yl)-N-[1-[5-[4-[4-[2-[1-[[2-(cyclohexen-1-yl)-2-methylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-methylpropanamide
CID 123460425
[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
(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride
CID 160621317
tert-butyl N-[1-[5-[4-[4-[2-[4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]-3-methyl-3,4-dihydropyridin-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
CID 123614691
tert-butyl N-[(1S)-1-[4-[6-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
CID 159406520
1-[amino(hydroxy)methyl]-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[1-[amino(hydroxy)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]cyclopropane-1-carboxamide
CID 161340811
(2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide
CID 159111243
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide
CID 24500657
3-methyl-N-[(1S)-2-methyl-1-[5-[4-[4-[2-[2-methyl-1-(3-methylbutanoylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]butanamide
CID 130279050
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide?
The IUPAC name of N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide (CID 159839738) is N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide.
What is the SMILES notation for N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide?
The canonical SMILES for N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide is CC(C)(C)CC(=O)C(C1=NC=C(c2ccc(-c3ccc(-c4cnc(C(C(=O)NC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)C1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide?
The InChIKey is NONJNWMNTLKZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O2/c1-37(2,3)22-32(45)33(38(4,5)6)30-21-29(23-41-30)27-15-13-25(14-16-27)26-17-19-28(20-18-26)31-24-42-35(43-31)34(39(7,8)9)36(46)44-40(10,11)12/h13-20,23-24,33-34H,21-22H2,1-12H3,(H,42,43)(H,44,46).
What are the key properties of N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide?
N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide has a molecular weight of 622.90 g/mol, XLogP of 9.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,3-dimethyl-2-[5-[4-[4-[2-(2,2,6,6-tetramethyl-4-oxoheptan-3-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]butanamide is sourced from PubChem (CID 159839738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).