ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate

C25H32N2O6 — CID 140861929

IUPACethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H32N2O6/c1-8-31-20(28)16-18-14-15-19(17-12-10-9-11-13-17)21(26-18)27(22(29)32-24(2,3)4)23(30)33-25(5,6)7/h9-15H,8,16H2,1-7H3
InChIKeyFWUVXRVDENXNRZ-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.53
Rot. Bonds5

About ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate

ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate (PubChem CID 140861929) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate
PubChem CID140861929
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nameethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H32N2O6/c1-8-31-20(28)16-18-14-15-19(17-12-10-9-11-13-17)21(26-18)27(22(29)32-24(2,3)4)23(30)33-25(5,6)7/h9-15H,8,16H2,1-7H3
InChIKeyFWUVXRVDENXNRZ-UHFFFAOYSA-N
XLogP5.53
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-cyclohexyl-3-[(6-methylpyridin-2-yl)amino]-3-oxopropanoate
CID 3144503
1-((1,1-Dimethylethoxy)carbonyl)-3,4-dihydro-1,8-naphthyridine-7(2H)-acetic acid
CID 22319472
tert-Butyl 7-(2-methoxy-2-oxoethyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate
CID 26596924
Benzeneacetic acid, alpha-[[[(6-methyl-2-pyridinyl)amino]carbonyl]amino]-alpha-(trifluoromethyl)-, ethyl ester
CID 16763863
tert-butyl 7-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 58230700
tert-butyl 7-[4-[1-[1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134500244
tert-butyl 7-[4-[1-[(1S)-1-(3,5-difluorophenyl)-3-ethoxy-3-oxopropyl]-3-fluoroazetidin-3-yl]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134500245
Ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 143967470
tert-butyl 7-[5-[[(1S)-3-ethoxy-1-(3-fluoro-4-methylphenyl)-3-oxopropyl]-methylamino]-5-oxopentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 154992346
trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
CID 156634034
trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid
CID 166652545
Tert-butyl 4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylate
CID 175101236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate (CID 140861929) is ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate?
The InChIKey is FWUVXRVDENXNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-8-31-20(28)16-18-14-15-19(17-12-10-9-11-13-17)21(26-18)27(22(29)32-24(2,3)4)23(30)33-25(5,6)7/h9-15H,8,16H2,1-7H3.
What are the key properties of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate?
ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate has a molecular weight of 456.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]acetate is sourced from PubChem (CID 140861929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).