methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate

C29H33N3O4 — CID 20738471

IUPACmethyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)Cc1cccc(CN(C)C(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)c1
InChIInChI=1S/C29H33N3O4/c1-20-8-5-6-11-26(20)31-29(35)30-25-14-12-22(13-15-25)18-27(33)32(3)19-24-10-7-9-23(17-24)16-21(2)28(34)36-4/h5-15,17,21H,16,18-19H2,1-4H3,(H2,30,31,35)
InChIKeyOUZICTJAUFCADH-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.19
Rot. Bonds9

About methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate

methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate (PubChem CID 20738471) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate
PubChem CID20738471
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Namemethyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)Cc1cccc(CN(C)C(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)c1
InChIInChI=1S/C29H33N3O4/c1-20-8-5-6-11-26(20)31-29(35)30-25-14-12-22(13-15-25)18-27(33)32(3)19-24-10-7-9-23(17-24)16-21(2)28(34)36-4/h5-15,17,21H,16,18-19H2,1-4H3,(H2,30,31,35)
InChIKeyOUZICTJAUFCADH-UHFFFAOYSA-N
XLogP5.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate (CID 20738471) is methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate is COC(=O)C(C)Cc1cccc(CN(C)C(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)c1.
What is the InChIKey of methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate?
The InChIKey is OUZICTJAUFCADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20-8-5-6-11-26(20)31-29(35)30-25-14-12-22(13-15-25)18-27(33)32(3)19-24-10-7-9-23(17-24)16-21(2)28(34)36-4/h5-15,17,21H,16,18-19H2,1-4H3,(H2,30,31,35).
What are the key properties of methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate?
methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate has a molecular weight of 487.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 20738471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).