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

C29H52N4O8 — CID 67801909

IUPACtert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-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(=O)OC(C)(C)C
InChIInChI=1S/C29H52N4O8/c1-8-38-24(34)19-31(20-25(35)40-28(2,3)4)18-13-30-26(36)32-16-11-23(12-17-32)39-21-22-9-14-33(15-10-22)27(37)41-29(5,6)7/h22-23H,8-21H2,1-7H3,(H,30,36)
InChIKeyWJJQVDUIBXVWPR-UHFFFAOYSA-N
MW584.76 g/mol
LogP3.03
Rot. Bonds11

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

tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 67801909) has the molecular formula C29H52N4O8 and a molecular weight of 584.76 g/mol. Its IUPAC name is tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID67801909
Molecular FormulaC29H52N4O8
Molecular Weight584.76 g/mol
Exact Mass584.38
IUPAC Nametert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-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(=O)OC(C)(C)C
InChIInChI=1S/C29H52N4O8/c1-8-38-24(34)19-31(20-25(35)40-28(2,3)4)18-13-30-26(36)32-16-11-23(12-17-32)39-21-22-9-14-33(15-10-22)27(37)41-29(5,6)7/h22-23H,8-21H2,1-7H3,(H,30,36)
InChIKeyWJJQVDUIBXVWPR-UHFFFAOYSA-N
XLogP3.03
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 67801909) is tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-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(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is WJJQVDUIBXVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4O8/c1-8-38-24(34)19-31(20-25(35)40-28(2,3)4)18-13-30-26(36)32-16-11-23(12-17-32)39-21-22-9-14-33(15-10-22)27(37)41-29(5,6)7/h22-23H,8-21H2,1-7H3,(H,30,36).
What are the key properties of tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 584.76 g/mol, XLogP of 3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[2-[(2-ethoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylcarbamoyl]piperidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67801909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).