methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate

C25H32N2O4 — CID 123314292

IUPACmethyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)CCCCCc1ccccc1
InChIInChI=1S/C25H32N2O4/c1-19(25(30)31-2)26-24(29)22(18-21-15-9-4-10-16-21)27-23(28)17-11-5-8-14-20-12-6-3-7-13-20/h3-4,6-7,9-10,12-13,15-16,19,22H,5,8,11,14,17-18H2,1-2H3,(H,26,29)(H,27,28)
InChIKeySRVFNEXCEQPAQS-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.19
Rot. Bonds12

About methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate

methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate (PubChem CID 123314292) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
PubChem CID123314292
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namemethyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)CCCCCc1ccccc1
InChIInChI=1S/C25H32N2O4/c1-19(25(30)31-2)26-24(29)22(18-21-15-9-4-10-16-21)27-23(28)17-11-5-8-14-20-12-6-3-7-13-20/h3-4,6-7,9-10,12-13,15-16,19,22H,5,8,11,14,17-18H2,1-2H3,(H,26,29)(H,27,28)
InChIKeySRVFNEXCEQPAQS-UHFFFAOYSA-N
XLogP3.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate 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

6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 134824914
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate
CID 86865868
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate?
The IUPAC name of methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate (CID 123314292) is methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate is COC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)CCCCCc1ccccc1.
What is the InChIKey of methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate?
The InChIKey is SRVFNEXCEQPAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-19(25(30)31-2)26-24(29)22(18-21-15-9-4-10-16-21)27-23(28)17-11-5-8-14-20-12-6-3-7-13-20/h3-4,6-7,9-10,12-13,15-16,19,22H,5,8,11,14,17-18H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate?
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate has a molecular weight of 424.54 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 123314292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).