N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide

C42H54N4O2 — CID 160547222

IUPACN-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)C[C@H](c1ncc(-c2ccc3cc(-c4ccc5c(c4)CC([C@@H](NC(=O)C(C)(C)C)C(C)(C)C)=N5)ccc3c2)[nH]1)C(C)(C)C
InChIInChI=1S/C42H54N4O2/c1-39(2,3)31(23-35(47)40(4,5)6)37-43-24-34(45-37)29-16-15-26-19-25(13-14-27(26)20-29)28-17-18-32-30(21-28)22-33(44-32)36(41(7,8)9)46-38(48)42(10,11)12/h13-21,24,31,36H,22-23H2,1-12H3,(H,43,45)(H,46,48)/t31-,36-/m1/s1
InChIKeyQXOYVJLOEONAIS-RRTCDKLQSA-N
MW646.92 g/mol
LogP10.24
Rot. Bonds7

About N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide

N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide (PubChem CID 160547222) has the molecular formula C42H54N4O2 and a molecular weight of 646.92 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide
PubChem CID160547222
Molecular FormulaC42H54N4O2
Molecular Weight646.92 g/mol
Exact Mass646.42
IUPAC NameN-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)C[C@H](c1ncc(-c2ccc3cc(-c4ccc5c(c4)CC([C@@H](NC(=O)C(C)(C)C)C(C)(C)C)=N5)ccc3c2)[nH]1)C(C)(C)C
InChIInChI=1S/C42H54N4O2/c1-39(2,3)31(23-35(47)40(4,5)6)37-43-24-34(45-37)29-16-15-26-19-25(13-14-27(26)20-29)28-17-18-32-30(21-28)22-33(44-32)36(41(7,8)9)46-38(48)42(10,11)12/h13-21,24,31,36H,22-23H2,1-12H3,(H,43,45)(H,46,48)/t31-,36-/m1/s1
InChIKeyQXOYVJLOEONAIS-RRTCDKLQSA-N
XLogP10.24
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.92
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide 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

[(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
CID 161463941
[1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[1-(azetidine-1-carbonyloxy)cyclopropanecarbonyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-3H-indol-2-yl]-2,2-dimethylpropyl]carbamoyl]cyclopropyl] azetidine-1-carboxylate;[1-[[(1S)-1-[5-[4-[5-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)butanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxobutan-2-yl] N,N-dimethylcarbamate;[(2R,5S)-5-[6-[5-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-3H-indol-5-yl]pyrazin-2-yl]-1H-benzimidazol-2-yl]-6,6-dimethyl-2-(1-methylcyclopropyl)-3-oxoheptan-2-yl] N,N-dimethylcarbamate;[(2R)-1-[[(1S)-1-[5-[4-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]phenyl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
CID 159797284
tert-butyl N-[(1S)-1-[4-[2-[6-[2-[(2S)-3,3-dimethylbutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]carbamate
CID 157194178
(1S)-1-[7-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine
CID 153190433
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
2-hydroxy-N-[1-[5-[4-[4-[2-[1-[[2-hydroxy-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(1-methylcyclopropyl)propanamide
CID 123863270
[(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 66991540
tert-butyl (1R,3S,5R)-3-[5-[6-[2-[(1R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 160650078
tert-butyl N-[(1S)-1-[7-[2-[(2S)-3,3-dimethylbutan-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropyl]carbamate
CID 159520787
N-[(1S)-1-[5-[2-[6-[2-[1-[(4,4-difluorocyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 121478221
[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 N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide (CID 160547222) is N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)C[C@H](c1ncc(-c2ccc3cc(-c4ccc5c(c4)CC([C@@H](NC(=O)C(C)(C)C)C(C)(C)C)=N5)ccc3c2)[nH]1)C(C)(C)C.
What is the InChIKey of N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide?
The InChIKey is QXOYVJLOEONAIS-RRTCDKLQSA-N. The full InChI is InChI=1S/C42H54N4O2/c1-39(2,3)31(23-35(47)40(4,5)6)37-43-24-34(45-37)29-16-15-26-19-25(13-14-27(26)20-29)28-17-18-32-30(21-28)22-33(44-32)36(41(7,8)9)46-38(48)42(10,11)12/h13-21,24,31,36H,22-23H2,1-12H3,(H,43,45)(H,46,48)/t31-,36-/m1/s1.
What are the key properties of N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide?
N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide has a molecular weight of 646.92 g/mol, XLogP of 10.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethyl-1-[5-[6-[2-[(3S)-2,2,6,6-tetramethyl-5-oxoheptan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 160547222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).