3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid

C32H37N3O7 — CID 57401287

IUPAC3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)c(CCC(=O)O)c2)cc1
InChIInChI=1S/C32H37N3O7/c1-20-7-6-8-21(2)30(20)35-31(40)34-24-12-9-22(10-13-24)17-27(36)33-25-14-15-26(23(18-25)11-16-28(37)38)41-19-29(39)42-32(3,4)5/h6-10,12-15,18H,11,16-17,19H2,1-5H3,(H,33,36)(H,37,38)(H2,34,35,40)
InChIKeyFRCNNGAVYZKCMM-UHFFFAOYSA-N
MW575.66 g/mol
LogP5.87
Rot. Bonds11

About 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid

3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 57401287) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID57401287
Molecular FormulaC32H37N3O7
Molecular Weight575.66 g/mol
Exact Mass575.26
IUPAC Name3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)c(CCC(=O)O)c2)cc1
InChIInChI=1S/C32H37N3O7/c1-20-7-6-8-21(2)30(20)35-31(40)34-24-12-9-22(10-13-24)17-27(36)33-25-14-15-26(23(18-25)11-16-28(37)38)41-19-29(39)42-32(3,4)5/h6-10,12-15,18H,11,16-17,19H2,1-5H3,(H,33,36)(H,37,38)(H2,34,35,40)
InChIKeyFRCNNGAVYZKCMM-UHFFFAOYSA-N
XLogP5.87
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid (CID 57401287) is 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)c(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is FRCNNGAVYZKCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-20-7-6-8-21(2)30(20)35-31(40)34-24-12-9-22(10-13-24)17-27(36)33-25-14-15-26(23(18-25)11-16-28(37)38)41-19-29(39)42-32(3,4)5/h6-10,12-15,18H,11,16-17,19H2,1-5H3,(H,33,36)(H,37,38)(H2,34,35,40).
What are the key properties of 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid?
3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 575.66 g/mol, XLogP of 5.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 57401287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).