tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate

C34H51N7O6 — CID 162737130

IUPACtert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate
SMILESCCCCOC(=O)Nc1nc(OCCCC)nc2c1[nH]c(=O)n2Cc1ccc(CN2CCC(CCNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C34H51N7O6/c1-6-8-20-45-30-37-28(38-33(44)46-21-9-7-2)27-29(39-30)41(31(42)36-27)23-26-12-10-25(11-13-26)22-40-18-15-24(16-19-40)14-17-35-32(43)47-34(3,4)5/h10-13,24H,6-9,14-23H2,1-5H3,(H,35,43)(H,36,42)(H,37,38,39,44)
InChIKeyFNELVUHKZQJSIZ-UHFFFAOYSA-N
MW653.82 g/mol
LogP5.82
Rot. Bonds15

About tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate

tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate (PubChem CID 162737130) has the molecular formula C34H51N7O6 and a molecular weight of 653.82 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate
PubChem CID162737130
Molecular FormulaC34H51N7O6
Molecular Weight653.82 g/mol
Exact Mass653.39
IUPAC Nametert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate
SMILESCCCCOC(=O)Nc1nc(OCCCC)nc2c1[nH]c(=O)n2Cc1ccc(CN2CCC(CCNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C34H51N7O6/c1-6-8-20-45-30-37-28(38-33(44)46-21-9-7-2)27-29(39-30)41(31(42)36-27)23-26-12-10-25(11-13-26)22-40-18-15-24(16-19-40)14-17-35-32(43)47-34(3,4)5/h10-13,24H,6-9,14-23H2,1-5H3,(H,35,43)(H,36,42)(H,37,38,39,44)
InChIKeyFNELVUHKZQJSIZ-UHFFFAOYSA-N
XLogP5.82
TPSA152.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.82
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate (CID 162737130) is tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate is CCCCOC(=O)Nc1nc(OCCCC)nc2c1[nH]c(=O)n2Cc1ccc(CN2CCC(CCNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate?
The InChIKey is FNELVUHKZQJSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N7O6/c1-6-8-20-45-30-37-28(38-33(44)46-21-9-7-2)27-29(39-30)41(31(42)36-27)23-26-12-10-25(11-13-26)22-40-18-15-24(16-19-40)14-17-35-32(43)47-34(3,4)5/h10-13,24H,6-9,14-23H2,1-5H3,(H,35,43)(H,36,42)(H,37,38,39,44).
What are the key properties of tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate?
tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate has a molecular weight of 653.82 g/mol, XLogP of 5.82, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 162737130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).