2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate

C55H66N6O8 — CID 87952611

IUPAC2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)Cc1ccc(OCCc2cccc(N(C)C(=O)OC(C)(C)C)n2)cc1.CNc1cccc(CCOc2ccc(CN(CC(=O)O)Cc3ccccc3)cc2)n1
InChIInChI=1S/C31H39N3O5.C24H27N3O3/c1-6-37-29(35)23-34(21-24-11-8-7-9-12-24)22-25-15-17-27(18-16-25)38-20-19-26-13-10-14-28(32-26)33(5)30(36)39-31(2,3)4;1-25-23-9-5-8-21(26-23)14-15-30-22-12-10-20(11-13-22)17-27(18-24(28)29)16-19-6-3-2-4-7-19/h7-18H,6,19-23H2,1-5H3;2-13H,14-18H2,1H3,(H,25,26)(H,28,29)
InChIKeyCJFIARJKQFTSHX-UHFFFAOYSA-N
MW939.17 g/mol
LogP9.47
Rot. Bonds23

About 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate

2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate (PubChem CID 87952611) has the molecular formula C55H66N6O8 and a molecular weight of 939.17 g/mol. Its IUPAC name is 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Name2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate
PubChem CID87952611
Molecular FormulaC55H66N6O8
Molecular Weight939.17 g/mol
Exact Mass938.49
IUPAC Name2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)Cc1ccc(OCCc2cccc(N(C)C(=O)OC(C)(C)C)n2)cc1.CNc1cccc(CCOc2ccc(CN(CC(=O)O)Cc3ccccc3)cc2)n1
InChIInChI=1S/C31H39N3O5.C24H27N3O3/c1-6-37-29(35)23-34(21-24-11-8-7-9-12-24)22-25-15-17-27(18-16-25)38-20-19-26-13-10-14-28(32-26)33(5)30(36)39-31(2,3)4;1-25-23-9-5-8-21(26-23)14-15-30-22-12-10-20(11-13-22)17-27(18-24(28)29)16-19-6-3-2-4-7-19/h7-18H,6,19-23H2,1-5H3;2-13H,14-18H2,1H3,(H,25,26)(H,28,29)
InChIKeyCJFIARJKQFTSHX-UHFFFAOYSA-N
XLogP9.47
TPSA155.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.17
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate?
The IUPAC name of 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate (CID 87952611) is 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate.
What is the SMILES notation for 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate?
The canonical SMILES for 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)Cc1ccc(OCCc2cccc(N(C)C(=O)OC(C)(C)C)n2)cc1.CNc1cccc(CCOc2ccc(CN(CC(=O)O)Cc3ccccc3)cc2)n1.
What is the InChIKey of 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate?
The InChIKey is CJFIARJKQFTSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5.C24H27N3O3/c1-6-37-29(35)23-34(21-24-11-8-7-9-12-24)22-25-15-17-27(18-16-25)38-20-19-26-13-10-14-28(32-26)33(5)30(36)39-31(2,3)4;1-25-23-9-5-8-21(26-23)14-15-30-22-12-10-20(11-13-22)17-27(18-24(28)29)16-19-6-3-2-4-7-19/h7-18H,6,19-23H2,1-5H3;2-13H,14-18H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate?
2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate has a molecular weight of 939.17 g/mol, XLogP of 9.47, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetic acid;ethyl 2-[benzyl-[[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]methyl]amino]acetate is sourced from PubChem (CID 87952611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).