N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

C35H48N4O3 — CID 10289838

IUPACN-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCN(CCC(C)(C)C)C(Cc1ccncc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C35H48N4O3/c1-34(2,3)19-22-39(7)31(24-27-17-20-36-21-18-27)33(41)37-30(32(40)38-35(4,5)6)23-26-13-15-29(16-14-26)42-25-28-11-9-8-10-12-28/h8-18,20-21,30-31H,19,22-25H2,1-7H3,(H,37,41)(H,38,40)
InChIKeyIHJIQONZLNNZKN-UHFFFAOYSA-N
MW572.79 g/mol
LogP5.58
Rot. Bonds13

About N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide

N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 10289838) has the molecular formula C35H48N4O3 and a molecular weight of 572.79 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID10289838
Molecular FormulaC35H48N4O3
Molecular Weight572.79 g/mol
Exact Mass572.37
IUPAC NameN-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCN(CCC(C)(C)C)C(Cc1ccncc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C35H48N4O3/c1-34(2,3)19-22-39(7)31(24-27-17-20-36-21-18-27)33(41)37-30(32(40)38-35(4,5)6)23-26-13-15-29(16-14-26)42-25-28-11-9-8-10-12-28/h8-18,20-21,30-31H,19,22-25H2,1-7H3,(H,37,41)(H,38,40)
InChIKeyIHJIQONZLNNZKN-UHFFFAOYSA-N
XLogP5.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10152874
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
CID 57177271
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 70070353
N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 58582960
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
CID 57178359
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide
CID 18352019
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
CID 70298628
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
(2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 70298125
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide (CID 10289838) is N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is CN(CCC(C)(C)C)C(Cc1ccncc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is IHJIQONZLNNZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O3/c1-34(2,3)19-22-39(7)31(24-27-17-20-36-21-18-27)33(41)37-30(32(40)38-35(4,5)6)23-26-13-15-29(16-14-26)42-25-28-11-9-8-10-12-28/h8-18,20-21,30-31H,19,22-25H2,1-7H3,(H,37,41)(H,38,40).
What are the key properties of N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide?
N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 572.79 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 10289838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).