tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

C25H45N5O7 — CID 67801760

IUPACtert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CN(CCNC(=O)N1CCC(OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1)CC(N)=O
InChIInChI=1S/C25H45N5O7/c1-5-35-22(32)17-28(16-21(26)31)15-10-27-23(33)29-13-8-20(9-14-29)36-18-19-6-11-30(12-7-19)24(34)37-25(2,3)4/h19-20H,5-18H2,1-4H3,(H2,26,31)(H,27,33)
InChIKeyWWHRDEXIQXCDMG-UHFFFAOYSA-N
MW527.66 g/mol
LogP1.17
Rot. Bonds11

About tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 67801760) has the molecular formula C25H45N5O7 and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID67801760
Molecular FormulaC25H45N5O7
Molecular Weight527.66 g/mol
Exact Mass527.33
IUPAC Nametert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CN(CCNC(=O)N1CCC(OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1)CC(N)=O
InChIInChI=1S/C25H45N5O7/c1-5-35-22(32)17-28(16-21(26)31)15-10-27-23(33)29-13-8-20(9-14-29)36-18-19-6-11-30(12-7-19)24(34)37-25(2,3)4/h19-20H,5-18H2,1-4H3,(H2,26,31)(H,27,33)
InChIKeyWWHRDEXIQXCDMG-UHFFFAOYSA-N
XLogP1.17
TPSA143.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 67801760) is tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is CCOC(=O)CN(CCNC(=O)N1CCC(OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1)CC(N)=O.
What is the InChIKey of tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is WWHRDEXIQXCDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O7/c1-5-35-22(32)17-28(16-21(26)31)15-10-27-23(33)29-13-8-20(9-14-29)36-18-19-6-11-30(12-7-19)24(34)37-25(2,3)4/h19-20H,5-18H2,1-4H3,(H2,26,31)(H,27,33).
What are the key properties of tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 1.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[2-[(2-amino-2-oxoethyl)-(2-ethoxy-2-oxoethyl)amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67801760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).