N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide

C41H49N7O4 — CID 145041671

IUPACN-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc2ccc(C(C)(C)O)cc2n1C1CC(O[C@](C)(CC(=O)Nc2nc3ccc(C#N)cc3n2C(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C41H49N7O4/c1-38(2,3)35(50)46-36-43-30-18-16-27(40(7,8)51)20-32(30)47(36)28-21-29(22-28)52-41(9,26-13-11-10-12-14-26)23-34(49)45-37-44-31-17-15-25(24-42)19-33(31)48(37)39(4,5)6/h10-20,28-29,51H,21-23H2,1-9H3,(H,43,46,50)(H,44,45,49)/t28?,29?,41-/m1/s1
InChIKeyHVCMKQUWICFVIC-CVJODSICSA-N
MW703.89 g/mol
LogP7.89
Rot. Bonds9

About N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide

N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 145041671) has the molecular formula C41H49N7O4 and a molecular weight of 703.89 g/mol. Its IUPAC name is N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide
PubChem CID145041671
Molecular FormulaC41H49N7O4
Molecular Weight703.89 g/mol
Exact Mass703.38
IUPAC NameN-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc2ccc(C(C)(C)O)cc2n1C1CC(O[C@](C)(CC(=O)Nc2nc3ccc(C#N)cc3n2C(C)(C)C)c2ccccc2)C1
InChIInChI=1S/C41H49N7O4/c1-38(2,3)35(50)46-36-43-30-18-16-27(40(7,8)51)20-32(30)47(36)28-21-29(22-28)52-41(9,26-13-11-10-12-14-26)23-34(49)45-37-44-31-17-15-25(24-42)19-33(31)48(37)39(4,5)6/h10-20,28-29,51H,21-23H2,1-9H3,(H,43,46,50)(H,44,45,49)/t28?,29?,41-/m1/s1
InChIKeyHVCMKQUWICFVIC-CVJODSICSA-N
XLogP7.89
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

(3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938184
N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938186
(3S)-N-(6-cyano-1-cyclobutyl-5-methylbenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 118938229
N-(6-cyano-1-cyclobutyl-5-methylbenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 118938233
(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938248
N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938252
(3S)-N-(6-cyano-1-cyclobutyl-5-methylbenzimidazol-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938288
N-(6-cyano-1-cyclobutyl-5-methylbenzimidazol-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938291
(3S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 122659018
N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-(4-methylphenyl)butanamide
CID 129064828
N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-methylbutanamide
CID 129075535
N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-methyl-3-phenylbutanamide
CID 129075536

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide (CID 145041671) is N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc2ccc(C(C)(C)O)cc2n1C1CC(O[C@](C)(CC(=O)Nc2nc3ccc(C#N)cc3n2C(C)(C)C)c2ccccc2)C1.
What is the InChIKey of N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is HVCMKQUWICFVIC-CVJODSICSA-N. The full InChI is InChI=1S/C41H49N7O4/c1-38(2,3)35(50)46-36-43-30-18-16-27(40(7,8)51)20-32(30)47(36)28-21-29(22-28)52-41(9,26-13-11-10-12-14-26)23-34(49)45-37-44-31-17-15-25(24-42)19-33(31)48(37)39(4,5)6/h10-20,28-29,51H,21-23H2,1-9H3,(H,43,46,50)(H,44,45,49)/t28?,29?,41-/m1/s1.
What are the key properties of N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide?
N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 703.89 g/mol, XLogP of 7.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(2R)-4-[(1-tert-butyl-6-cyanobenzimidazol-2-yl)amino]-4-oxo-2-phenylbutan-2-yl]oxycyclobutyl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 145041671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).