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

C33H45N5O2 — CID 10311810

IUPAC3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide
SMILESCC(C)CCNC(Cc1ccncc1)C(=O)NC(Cc1ccc(NCc2ccccc2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C33H45N5O2/c1-24(2)15-20-35-29(21-26-16-18-34-19-17-26)31(39)37-30(32(40)38-33(3,4)5)22-25-11-13-28(14-12-25)36-23-27-9-7-6-8-10-27/h6-14,16-19,24,29-30,35-36H,15,20-23H2,1-5H3,(H,37,39)(H,38,40)
InChIKeySULNGOGAJCFWID-UHFFFAOYSA-N
MW543.76 g/mol
LogP4.88
Rot. Bonds14

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

3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide (PubChem CID 10311810) has the molecular formula C33H45N5O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide.

Molecular Properties

Compound Name3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide
PubChem CID10311810
Molecular FormulaC33H45N5O2
Molecular Weight543.76 g/mol
Exact Mass543.36
IUPAC Name3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide
SMILESCC(C)CCNC(Cc1ccncc1)C(=O)NC(Cc1ccc(NCc2ccccc2)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C33H45N5O2/c1-24(2)15-20-35-29(21-26-16-18-34-19-17-26)31(39)37-30(32(40)38-33(3,4)5)22-25-11-13-28(14-12-25)36-23-27-9-7-6-8-10-27/h6-14,16-19,24,29-30,35-36H,15,20-23H2,1-5H3,(H,37,39)(H,38,40)
InChIKeySULNGOGAJCFWID-UHFFFAOYSA-N
XLogP4.88
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10152874
N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 58582960
N-tert-butyl-3-[4-(3,3-dimethylbutyl)phenyl]-2-[[2-(3-methylbutylamino)-3-pyridin-3-ylpropanoyl]amino]propanamide
CID 10289421
N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
CID 54142002
(2S)-N-[(2S)-3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
CID 70298126
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
N-tert-butyl-2-[[2-[3,3-dimethylbutyl(methyl)amino]-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10289838
(2R)-2-[(2,2-diphenylacetyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 2666614
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90663459
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide?
The IUPAC name of 3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide (CID 10311810) is 3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide.
What is the SMILES notation for 3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide?
The canonical SMILES for 3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide is CC(C)CCNC(Cc1ccncc1)C(=O)NC(Cc1ccc(NCc2ccccc2)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide?
The InChIKey is SULNGOGAJCFWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O2/c1-24(2)15-20-35-29(21-26-16-18-34-19-17-26)31(39)37-30(32(40)38-33(3,4)5)22-25-11-13-28(14-12-25)36-23-27-9-7-6-8-10-27/h6-14,16-19,24,29-30,35-36H,15,20-23H2,1-5H3,(H,37,39)(H,38,40).
What are the key properties of 3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide?
3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide has a molecular weight of 543.76 g/mol, XLogP of 4.88, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide is sourced from PubChem (CID 10311810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).