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

C39H43N3O7 — CID 90667315

IUPACbenzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)c(CCC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C39H43N3O7/c1-26-10-9-11-27(2)37(26)42-38(46)41-31-17-14-28(15-18-31)22-34(43)40-32-19-20-33(47-25-36(45)49-39(3,4)5)30(23-32)16-21-35(44)48-24-29-12-7-6-8-13-29/h6-15,17-20,23H,16,21-22,24-25H2,1-5H3,(H,40,43)(H2,41,42,46)
InChIKeyOZQHAXKEKUVHKP-UHFFFAOYSA-N
MW665.79 g/mol
LogP7.53
Rot. Bonds13

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

benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate (PubChem CID 90667315) has the molecular formula C39H43N3O7 and a molecular weight of 665.79 g/mol. Its IUPAC name is benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
PubChem CID90667315
Molecular FormulaC39H43N3O7
Molecular Weight665.79 g/mol
Exact Mass665.31
IUPAC Namebenzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)c(CCC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C39H43N3O7/c1-26-10-9-11-27(2)37(26)42-38(46)41-31-17-14-28(15-18-31)22-34(43)40-32-19-20-33(47-25-36(45)49-39(3,4)5)30(23-32)16-21-35(44)48-24-29-12-7-6-8-13-29/h6-15,17-20,23H,16,21-22,24-25H2,1-5H3,(H,40,43)(H2,41,42,46)
InChIKeyOZQHAXKEKUVHKP-UHFFFAOYSA-N
XLogP7.53
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?
The IUPAC name of benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate (CID 90667315) is benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate.
What is the SMILES notation for benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?
The canonical SMILES for benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)c(CCC(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?
The InChIKey is OZQHAXKEKUVHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O7/c1-26-10-9-11-27(2)37(26)42-38(46)41-31-17-14-28(15-18-31)22-34(43)40-32-19-20-33(47-25-36(45)49-39(3,4)5)30(23-32)16-21-35(44)48-24-29-12-7-6-8-13-29/h6-15,17-20,23H,16,21-22,24-25H2,1-5H3,(H,40,43)(H2,41,42,46).
What are the key properties of benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?
benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate has a molecular weight of 665.79 g/mol, XLogP of 7.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[5-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate is sourced from PubChem (CID 90667315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).