tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate

C30H56N4O6 — CID 139906674

IUPACtert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(CCCN(CC2CCNCC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H56N4O6/c1-28(2,3)38-25(35)32-19-13-24(14-20-32)22-34(27(37)40-30(7,8)9)18-10-17-33(26(36)39-29(4,5)6)21-23-11-15-31-16-12-23/h23-24,31H,10-22H2,1-9H3
InChIKeyHJYILEOZMLJZQI-UHFFFAOYSA-N
MW568.80 g/mol
LogP5.50
Rot. Bonds8

About tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 139906674) has the molecular formula C30H56N4O6 and a molecular weight of 568.80 g/mol. Its IUPAC name is tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate
PubChem CID139906674
Molecular FormulaC30H56N4O6
Molecular Weight568.80 g/mol
Exact Mass568.42
IUPAC Nametert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(CCCN(CC2CCNCC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H56N4O6/c1-28(2,3)38-25(35)32-19-13-24(14-20-32)22-34(27(37)40-30(7,8)9)18-10-17-33(26(36)39-29(4,5)6)21-23-11-15-31-16-12-23/h23-24,31H,10-22H2,1-9H3
InChIKeyHJYILEOZMLJZQI-UHFFFAOYSA-N
XLogP5.50
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl (1R,5S)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 75487613
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 N-methyl-N-[(piperidin-3-yl)methyl]carbamate
CID 23004744
Tert-butyl 4-[(1-tert-butoxycarbonyl-4-piperidyl)carbamoylamino]piperidine-1-carboxylate
CID 392872
4,4'-Bipiperidine, 1-boc protected
CID 11747599
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
Tert-butyl 3,7-diazabicyclo(3.3.1)nonane-3-carboxylate
CID 22490264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate (CID 139906674) is tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(CCCN(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-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is HJYILEOZMLJZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N4O6/c1-28(2,3)38-25(35)32-19-13-24(14-20-32)22-34(27(37)40-30(7,8)9)18-10-17-33(26(36)39-29(4,5)6)21-23-11-15-31-16-12-23/h23-24,31H,10-22H2,1-9H3.
What are the key properties of tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 568.80 g/mol, XLogP of 5.50, 8 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-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139906674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).