tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate

C23H40N6O6 — CID 134849543

IUPACtert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate
SMILESCN1C(=O)C2C(N=C(C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N2C)N(C)C1=O
InChIInChI=1S/C23H40N6O6/c1-22(2,3)34-19(31)24-13-11-10-12-14(25-20(32)35-23(4,5)6)16-26-17-15(27(16)7)18(30)29(9)21(33)28(17)8/h14-15,17H,10-13H2,1-9H3,(H,24,31)(H,25,32)
InChIKeyABILFSIELLQSAX-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.14
Rot. Bonds7

About tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate (PubChem CID 134849543) has the molecular formula C23H40N6O6 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate
PubChem CID134849543
Molecular FormulaC23H40N6O6
Molecular Weight496.61 g/mol
Exact Mass496.30
IUPAC Nametert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate
SMILESCN1C(=O)C2C(N=C(C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N2C)N(C)C1=O
InChIInChI=1S/C23H40N6O6/c1-22(2,3)34-19(31)24-13-11-10-12-14(25-20(32)35-23(4,5)6)16-26-17-15(27(16)7)18(30)29(9)21(33)28(17)8/h14-15,17H,10-13H2,1-9H3,(H,24,31)(H,25,32)
InChIKeyABILFSIELLQSAX-UHFFFAOYSA-N
XLogP2.14
TPSA132.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-(1-but-2-ynyl-5-methyl-6,9-dioxo-7,9a-dihydro-3aH-imidazo[1,2-a]purin-2-yl)piperidin-3-yl]carbamate
CID 171343954
tert-butyl N-[2-[2,5-dicarbamoyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,6-bis(propylimino)piperazin-1-yl]ethyl]carbamate
CID 91419927
tert-butyl N-[2-[2,5-dicarbamoyl-3,6-bis(cyclohexylimino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
CID 91433955
tert-butyl N-[(3R)-1-(7-but-2-ynyl-1-cyano-3,4-dimethyl-2,6-dioxo-5H-purin-8-yl)piperidin-3-yl]carbamate
CID 174675262
(8-cyclopentyl-2,6-dioxo-1-propyl-4,5-dihydro-3H-purin-7-yl)methyl 2,2-dimethylpropanoate
CID 9842754
(8-cyclopentyl-2,6-dioxo-1-propyl-5,7-dihydro-4H-purin-3-yl)methyl 2,2-dimethylpropanoate
CID 9951714
tert-butyl N-[1-oxo-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]propan-2-yl]carbamate
CID 55859612
7-ethyl-1,3-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
CID 73263291
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
Ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
CID 73328393
Ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
CID 74686130
1-ethyl-3,7-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
CID 75118018

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate (CID 134849543) is tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate is CN1C(=O)C2C(N=C(C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N2C)N(C)C1=O.
What is the InChIKey of tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate?
The InChIKey is ABILFSIELLQSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O6/c1-22(2,3)34-19(31)24-13-11-10-12-14(25-20(32)35-23(4,5)6)16-26-17-15(27(16)7)18(30)29(9)21(33)28(17)8/h14-15,17H,10-13H2,1-9H3,(H,24,31)(H,25,32).
What are the key properties of tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate?
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate is sourced from PubChem (CID 134849543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).