bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid

C42H60N6O5 — CID 159251306

IUPACbis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)C(=O)O.CN.CNC(=O)C(C)Cc1ccccc1.CNC(=O)C(N)Cc1ccccc1.CNC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C11H15NO.2C10H14N2O.C10H12O2.CH5N/c1-9(11(13)12-2)8-10-6-4-3-5-7-10;2*1-12-10(13)9(11)7-8-5-3-2-4-6-8;1-8(10(11)12)7-9-5-3-2-4-6-9;1-2/h3-7,9H,8H2,1-2H3,(H,12,13);2*2-6,9H,7,11H2,1H3,(H,12,13);2-6,8H,7H2,1H3,(H,11,12);2H2,1H3
InChIKeyKVIHTJIJMHTSNV-UHFFFAOYSA-N
MW728.98 g/mol
LogP3.74
Rot. Bonds12

About bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid

bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid (PubChem CID 159251306) has the molecular formula C42H60N6O5 and a molecular weight of 728.98 g/mol. Its IUPAC name is bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Namebis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid
PubChem CID159251306
Molecular FormulaC42H60N6O5
Molecular Weight728.98 g/mol
Exact Mass728.46
IUPAC Namebis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)C(=O)O.CN.CNC(=O)C(C)Cc1ccccc1.CNC(=O)C(N)Cc1ccccc1.CNC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C11H15NO.2C10H14N2O.C10H12O2.CH5N/c1-9(11(13)12-2)8-10-6-4-3-5-7-10;2*1-12-10(13)9(11)7-8-5-3-2-4-6-8;1-8(10(11)12)7-9-5-3-2-4-6-9;1-2/h3-7,9H,8H2,1-2H3,(H,12,13);2*2-6,9H,7,11H2,1H3,(H,12,13);2-6,8H,7H2,1H3,(H,11,12);2H2,1H3
InChIKeyKVIHTJIJMHTSNV-UHFFFAOYSA-N
XLogP3.74
TPSA202.66 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.98
LogP ≤ 53.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid 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

(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2S,5R)-5-amino-2-methyl-4-oxo-6-phenylhexanoic acid
CID 70519823

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid?
The IUPAC name of bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid (CID 159251306) is bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid?
The canonical SMILES for bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid is CC(Cc1ccccc1)C(=O)O.CN.CNC(=O)C(C)Cc1ccccc1.CNC(=O)C(N)Cc1ccccc1.CNC(=O)C(N)Cc1ccccc1.
What is the InChIKey of bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid?
The InChIKey is KVIHTJIJMHTSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.2C10H14N2O.C10H12O2.CH5N/c1-9(11(13)12-2)8-10-6-4-3-5-7-10;2*1-12-10(13)9(11)7-8-5-3-2-4-6-8;1-8(10(11)12)7-9-5-3-2-4-6-9;1-2/h3-7,9H,8H2,1-2H3,(H,12,13);2*2-6,9H,7,11H2,1H3,(H,12,13);2-6,8H,7H2,1H3,(H,11,12);2H2,1H3.
What are the key properties of bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid?
bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid has a molecular weight of 728.98 g/mol, XLogP of 3.74, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-N-methyl-3-phenylpropanamide);N,2-dimethyl-3-phenylpropanamide;methanamine;2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 159251306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).