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

C32H50N4O2 — CID 10289421

IUPACN-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide
SMILESCC(C)CCNC(Cc1cccnc1)C(=O)NC(Cc1ccc(CCC(C)(C)C)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C32H50N4O2/c1-23(2)16-19-34-27(21-26-10-9-18-33-22-26)29(37)35-28(30(38)36-32(6,7)8)20-25-13-11-24(12-14-25)15-17-31(3,4)5/h9-14,18,22-23,27-28,34H,15-17,19-21H2,1-8H3,(H,35,37)(H,36,38)
InChIKeyYEJLWVHBPUHTBE-UHFFFAOYSA-N
MW522.78 g/mol
LogP5.25
Rot. Bonds13

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

N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide (PubChem CID 10289421) has the molecular formula C32H50N4O2 and a molecular weight of 522.78 g/mol. Its IUPAC name is N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide
PubChem CID10289421
Molecular FormulaC32H50N4O2
Molecular Weight522.78 g/mol
Exact Mass522.39
IUPAC NameN-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide
SMILESCC(C)CCNC(Cc1cccnc1)C(=O)NC(Cc1ccc(CCC(C)(C)C)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C32H50N4O2/c1-23(2)16-19-34-27(21-26-10-9-18-33-22-26)29(37)35-28(30(38)36-32(6,7)8)20-25-13-11-24(12-14-25)15-17-31(3,4)5/h9-14,18,22-23,27-28,34H,15-17,19-21H2,1-8H3,(H,35,37)(H,36,38)
InChIKeyYEJLWVHBPUHTBE-UHFFFAOYSA-N
XLogP5.25
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 58582960
3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide
CID 10311810
(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10152874
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859
(2S)-2-(methylamino)-N-[1-(4-methylphenyl)-3-oxobutan-2-yl]-3-pyridin-3-ylpropanamide
CID 54279755
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58276939
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[(4-anilino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 89064396
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10289838

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide?
The IUPAC name of N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide (CID 10289421) is N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide is CC(C)CCNC(Cc1cccnc1)C(=O)NC(Cc1ccc(CCC(C)(C)C)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide?
The InChIKey is YEJLWVHBPUHTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O2/c1-23(2)16-19-34-27(21-26-10-9-18-33-22-26)29(37)35-28(30(38)36-32(6,7)8)20-25-13-11-24(12-14-25)15-17-31(3,4)5/h9-14,18,22-23,27-28,34H,15-17,19-21H2,1-8H3,(H,35,37)(H,36,38).
What are the key properties of N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide?
N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide has a molecular weight of 522.78 g/mol, XLogP of 5.25, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide is sourced from PubChem (CID 10289421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).