tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate

C36H66N4O8 — CID 18940748

IUPACtert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate
SMILESC=CCN(CCCN(CCCN(CCC1CCCCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H66N4O8/c1-14-21-37(29(41)45-33(2,3)4)22-17-23-38(30(42)46-34(5,6)7)24-18-25-39(31(43)47-35(8,9)10)27-20-28-19-15-16-26-40(28)32(44)48-36(11,12)13/h14,28H,1,15-27H2,2-13H3
InChIKeyIUWIPWMRJPDGNU-UHFFFAOYSA-N
MW682.94 g/mol
LogP7.84
Rot. Bonds13

About tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 18940748) has the molecular formula C36H66N4O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID18940748
Molecular FormulaC36H66N4O8
Molecular Weight682.94 g/mol
Exact Mass682.49
IUPAC Nametert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate
SMILESC=CCN(CCCN(CCCN(CCC1CCCCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H66N4O8/c1-14-21-37(29(41)45-33(2,3)4)22-17-23-38(30(42)46-34(5,6)7)24-18-25-39(31(43)47-35(8,9)10)27-20-28-19-15-16-26-40(28)32(44)48-36(11,12)13/h14,28H,1,15-27H2,2-13H3
InChIKeyIUWIPWMRJPDGNU-UHFFFAOYSA-N
XLogP7.84
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl 2-[2-[formyl(methyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 123504782
tert-butyl N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-prop-2-enylcarbamate
CID 118798912
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl (2R)-2-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97173194
tert-butyl 2-[3-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 71633110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate (CID 18940748) is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate is C=CCN(CCCN(CCCN(CCC1CCCCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is IUWIPWMRJPDGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N4O8/c1-14-21-37(29(41)45-33(2,3)4)22-17-23-38(30(42)46-34(5,6)7)24-18-25-39(31(43)47-35(8,9)10)27-20-28-19-15-16-26-40(28)32(44)48-36(11,12)13/h14,28H,1,15-27H2,2-13H3.
What are the key properties of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 682.94 g/mol, XLogP of 7.84, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]propyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18940748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).