tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C41H63N11O8 — CID 58865509

IUPACtert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccccc3)c3[nH]c(N4CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C4)nc3n2)C1
InChIInChI=1S/C41H63N11O8/c1-38(2,3)57-34(53)43-25-18-26(44-35(54)58-39(4,5)6)21-51(20-25)32-47-29-30(42-24-16-14-13-15-17-24)48-33(50-31(29)49-32)52-22-27(45-36(55)59-40(7,8)9)19-28(23-52)46-37(56)60-41(10,11)12/h13-17,25-28H,18-23H2,1-12H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)(H2,42,47,48,49,50)
InChIKeyASWZYXPZGVHVJC-UHFFFAOYSA-N
MW838.02 g/mol
LogP6.09
Rot. Bonds8

About tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865509) has the molecular formula C41H63N11O8 and a molecular weight of 838.02 g/mol. Its IUPAC name is tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID58865509
Molecular FormulaC41H63N11O8
Molecular Weight838.02 g/mol
Exact Mass837.49
IUPAC Nametert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccccc3)c3[nH]c(N4CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C4)nc3n2)C1
InChIInChI=1S/C41H63N11O8/c1-38(2,3)57-34(53)43-25-18-26(44-35(54)58-39(4,5)6)21-51(20-25)32-47-29-30(42-24-16-14-13-15-17-24)48-33(50-31(29)49-32)52-22-27(45-36(55)59-40(7,8)9)19-28(23-52)46-37(56)60-41(10,11)12/h13-17,25-28H,18-23H2,1-12H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)(H2,42,47,48,49,50)
InChIKeyASWZYXPZGVHVJC-UHFFFAOYSA-N
XLogP6.09
TPSA226.29 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500838.02
LogP ≤ 56.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865509) is tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccccc3)c3[nH]c(N4CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C4)nc3n2)C1.
What is the InChIKey of tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is ASWZYXPZGVHVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N11O8/c1-38(2,3)57-34(53)43-25-18-26(44-35(54)58-39(4,5)6)21-51(20-25)32-47-29-30(42-24-16-14-13-15-17-24)48-33(50-31(29)49-32)52-22-27(45-36(55)59-40(7,8)9)19-28(23-52)46-37(56)60-41(10,11)12/h13-17,25-28H,18-23H2,1-12H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)(H2,42,47,48,49,50).
What are the key properties of tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 838.02 g/mol, XLogP of 6.09, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).