N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide

C36H56N2O2 — CID 163847325

IUPACN-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide
SMILESCCC(C)c1cc(Cc2cc(C(C)C)c(NC(=O)CC(C)C)c(C(C)C)c2)cc(C(C)C)c1NC(=O)CC(C)C
InChIInChI=1S/C36H56N2O2/c1-13-26(12)32-20-28(19-31(25(10)11)36(32)38-34(40)15-22(4)5)16-27-17-29(23(6)7)35(30(18-27)24(8)9)37-33(39)14-21(2)3/h17-26H,13-16H2,1-12H3,(H,37,39)(H,38,40)
InChIKeyORHPGAZKLKIPNK-UHFFFAOYSA-N
MW548.86 g/mol
LogP10.13
Rot. Bonds13

About N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide

N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide (PubChem CID 163847325) has the molecular formula C36H56N2O2 and a molecular weight of 548.86 g/mol. Its IUPAC name is N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide
PubChem CID163847325
Molecular FormulaC36H56N2O2
Molecular Weight548.86 g/mol
Exact Mass548.43
IUPAC NameN-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide
SMILESCCC(C)c1cc(Cc2cc(C(C)C)c(NC(=O)CC(C)C)c(C(C)C)c2)cc(C(C)C)c1NC(=O)CC(C)C
InChIInChI=1S/C36H56N2O2/c1-13-26(12)32-20-28(19-31(25(10)11)36(32)38-34(40)15-22(4)5)16-27-17-29(23(6)7)35(30(18-27)24(8)9)37-33(39)14-21(2)3/h17-26H,13-16H2,1-12H3,(H,37,39)(H,38,40)
InChIKeyORHPGAZKLKIPNK-UHFFFAOYSA-N
XLogP10.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide 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

2-chloro-N-[4-iodo-2,6-di(propan-2-yl)phenyl]acetamide
CID 71415983
N-(4-amino-2-ethyl-6-methylphenyl)-3-methylbutanamide
CID 50879810
N-(4,6-dimethylpyrimidin-2-yl)-3-methylbutanamide
CID 924685
N-(2,6-dichlorophenyl)-3-methylbutanamide
CID 849070
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374
N-[4-[(4-benzamido-3-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[4-[[4-(cyclohexanecarbonylamino)-3-methylphenyl]methyl]-2-methylphenyl]cyclohexanecarboxamide;N-[4-[[3,5-diethyl-4-(2-methylpropanoylamino)phenyl]methyl]-2,6-diethylphenyl]-2-methylpropanamide;N-[4-[[3,5-di(propan-2-yl)-4-(tetradecanoylamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]tetradecanamide;3-methyl-N-[2-methyl-4-[[3-methyl-4-(3-methylbutanoylamino)phenyl]methyl]phenyl]butanamide;N-[2-methyl-4-[[3-methyl-4-(pentanoylamino)phenyl]methyl]phenyl]pentanamide;N-[2-methyl-4-[[3-methyl-4-(tetradecanoylamino)phenyl]methyl]phenyl]tetradecanamide
CID 159806099
3-methyl-N-pyrimidin-5-ylbutanamide
CID 130219529
N-(3,5-difluorophenyl)-3-methylbutanamide
CID 2987889
N-(4-amino-2-bromo-6-methylphenyl)-3-methylbutanamide
CID 100816637
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide (CID 163847325) is N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide is CCC(C)c1cc(Cc2cc(C(C)C)c(NC(=O)CC(C)C)c(C(C)C)c2)cc(C(C)C)c1NC(=O)CC(C)C.
What is the InChIKey of N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide?
The InChIKey is ORHPGAZKLKIPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O2/c1-13-26(12)32-20-28(19-31(25(10)11)36(32)38-34(40)15-22(4)5)16-27-17-29(23(6)7)35(30(18-27)24(8)9)37-33(39)14-21(2)3/h17-26H,13-16H2,1-12H3,(H,37,39)(H,38,40).
What are the key properties of N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide?
N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide has a molecular weight of 548.86 g/mol, XLogP of 10.13, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-butan-2-yl-4-(3-methylbutanoylamino)-5-propan-2-ylphenyl]methyl]-2,6-di(propan-2-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 163847325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).