2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid

C36H38N4O6 — CID 90667321

IUPAC2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCc3ccccc3)c2)cc1
InChIInChI=1S/C36H38N4O6/c1-24-7-6-8-25(2)35(24)40-36(45)39-29-14-11-27(12-15-29)21-33(42)38-30-16-17-31(46-23-34(43)44)28(22-30)13-18-32(41)37-20-19-26-9-4-3-5-10-26/h3-12,14-17,22H,13,18-21,23H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)(H2,39,40,45)
InChIKeyWYQUIFJPJGRGPB-UHFFFAOYSA-N
MW622.72 g/mol
LogP5.88
Rot. Bonds14

About 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid

2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid (PubChem CID 90667321) has the molecular formula C36H38N4O6 and a molecular weight of 622.72 g/mol. Its IUPAC name is 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid
PubChem CID90667321
Molecular FormulaC36H38N4O6
Molecular Weight622.72 g/mol
Exact Mass622.28
IUPAC Name2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCc3ccccc3)c2)cc1
InChIInChI=1S/C36H38N4O6/c1-24-7-6-8-25(2)35(24)40-36(45)39-29-14-11-27(12-15-29)21-33(42)38-30-16-17-31(46-23-34(43)44)28(22-30)13-18-32(41)37-20-19-26-9-4-3-5-10-26/h3-12,14-17,22H,13,18-21,23H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)(H2,39,40,45)
InChIKeyWYQUIFJPJGRGPB-UHFFFAOYSA-N
XLogP5.88
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid (CID 90667321) is 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid?
The InChIKey is WYQUIFJPJGRGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O6/c1-24-7-6-8-25(2)35(24)40-36(45)39-29-14-11-27(12-15-29)21-33(42)38-30-16-17-31(46-23-34(43)44)28(22-30)13-18-32(41)37-20-19-26-9-4-3-5-10-26/h3-12,14-17,22H,13,18-21,23H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)(H2,39,40,45).
What are the key properties of 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid?
2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid has a molecular weight of 622.72 g/mol, XLogP of 5.88, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid is sourced from PubChem (CID 90667321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).