tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate

C32H37N7O6 — CID 155060332

IUPACtert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate
SMILESCCCCc1nc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc([N+](=O)[O-])nc2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H37N7O6/c1-5-6-19-24-34-25-26(37(24)21-14-13-20-33-31(42)45-32(2,3)4)35-30(39(43)44)36-27(25)38(28(40)22-15-9-7-10-16-22)29(41)23-17-11-8-12-18-23/h7-12,15-18H,5-6,13-14,19-21H2,1-4H3,(H,33,42)
InChIKeyKPFGMWUZRGQCNY-UHFFFAOYSA-N
MW615.69 g/mol
LogP5.87
Rot. Bonds12

About tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate

tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate (PubChem CID 155060332) has the molecular formula C32H37N7O6 and a molecular weight of 615.69 g/mol. Its IUPAC name is tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate
PubChem CID155060332
Molecular FormulaC32H37N7O6
Molecular Weight615.69 g/mol
Exact Mass615.28
IUPAC Nametert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate
SMILESCCCCc1nc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc([N+](=O)[O-])nc2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H37N7O6/c1-5-6-19-24-34-25-26(37(24)21-14-13-20-33-31(42)45-32(2,3)4)35-30(39(43)44)36-27(25)38(28(40)22-15-9-7-10-16-22)29(41)23-17-11-8-12-18-23/h7-12,15-18H,5-6,13-14,19-21H2,1-4H3,(H,33,42)
InChIKeyKPFGMWUZRGQCNY-UHFFFAOYSA-N
XLogP5.87
TPSA162.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 166933579
tert-butyl N-[2-(2-butylimidazo[4,5-c][1,5]naphthyridin-1-yl)ethyl]carbamate
CID 22172746
tert-butyl N-[2-(5-amino-2-butyl-4-cyanoimidazol-1-yl)ethyl]carbamate
CID 130275194
[N'-[[4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylcarbamoyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 135317746
tert-butyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 71472212
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CID 10046489
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16989287
tert-butyl N-[[4-[(2-butyl-4-chloroimidazo[4,5-c]quinolin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 178085262
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate (CID 155060332) is tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate is CCCCc1nc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)nc([N+](=O)[O-])nc2n1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate?
The InChIKey is KPFGMWUZRGQCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O6/c1-5-6-19-24-34-25-26(37(24)21-14-13-20-33-31(42)45-32(2,3)4)35-30(39(43)44)36-27(25)38(28(40)22-15-9-7-10-16-22)29(41)23-17-11-8-12-18-23/h7-12,15-18H,5-6,13-14,19-21H2,1-4H3,(H,33,42).
What are the key properties of tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate?
tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate has a molecular weight of 615.69 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[8-butyl-6-(dibenzoylamino)-2-nitropurin-9-yl]butyl]carbamate is sourced from PubChem (CID 155060332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).