tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate

C31H58N4O6 — CID 139906679

IUPACtert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(CCCCN(CC2CCNCC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H58N4O6/c1-29(2,3)39-26(36)33-20-14-25(15-21-33)23-35(28(38)41-31(7,8)9)19-11-10-18-34(27(37)40-30(4,5)6)22-24-12-16-32-17-13-24/h24-25,32H,10-23H2,1-9H3
InChIKeyXKKOWTQZNYNOLF-UHFFFAOYSA-N
MW582.83 g/mol
LogP5.89
Rot. Bonds9

About tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 139906679) has the molecular formula C31H58N4O6 and a molecular weight of 582.83 g/mol. Its IUPAC name is tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate
PubChem CID139906679
Molecular FormulaC31H58N4O6
Molecular Weight582.83 g/mol
Exact Mass582.44
IUPAC Nametert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(CCCCN(CC2CCNCC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H58N4O6/c1-29(2,3)39-26(36)33-20-14-25(15-21-33)23-35(28(38)41-31(7,8)9)19-11-10-18-34(27(37)40-30(4,5)6)22-24-12-16-32-17-13-24/h24-25,32H,10-23H2,1-9H3
InChIKeyXKKOWTQZNYNOLF-UHFFFAOYSA-N
XLogP5.89
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-Boc-N'-Boc-4,4'-bipiperidine
CID 44523441
1-Boc-4-(aminomethyl)piperidine
CID 736817
tert-Butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 15296367
tert-butyl N-methyl-N-(piperidin-4-ylmethyl)carbamate
CID 23004743
tert-Butyl 4-((methylamino)methyl)piperidine-1-carboxylate
CID 21934652
tert-Butyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 1514258
4,4'-Bipiperidine, 1-boc protected
CID 11747599
Tert-butyl 4-[3-(methylamino)propyl]piperidine-1-carboxylate
CID 18374734
Tert-butyl (4,4'-bipiperidine)-1-carboxylate hydrochloride
CID 19349778
Tert-butyl 4-(2-(piperazin-1-yl)ethyl)piperidine-1-carboxylate
CID 19602955
tert-butyl N-ethyl-N-(piperidin-4-ylmethyl)carbamate
CID 19691413
Tert-butyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate
CID 22321697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate (CID 139906679) is tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(CCCCN(CC2CCNCC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is XKKOWTQZNYNOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N4O6/c1-29(2,3)39-26(36)33-20-14-25(15-21-33)23-35(28(38)41-31(7,8)9)19-11-10-18-34(27(37)40-30(4,5)6)22-24-12-16-32-17-13-24/h24-25,32H,10-23H2,1-9H3.
What are the key properties of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 582.83 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139906679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).