tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate

C22H34N6O4 — CID 67041551

IUPACtert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate
SMILESCC(C)=CCn1c(N[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H34N6O4/c1-13(2)10-11-28-16-17(26(6)21(31)27(7)18(16)29)25-19(28)23-14-8-9-15(12-14)24-20(30)32-22(3,4)5/h10,14-15H,8-9,11-12H2,1-7H3,(H,23,25)(H,24,30)/t14-,15+/m1/s1
InChIKeyYKXHTGWCHISXTF-CABCVRRESA-N
MW446.55 g/mol
LogP2.26
Rot. Bonds5

About tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate (PubChem CID 67041551) has the molecular formula C22H34N6O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate
PubChem CID67041551
Molecular FormulaC22H34N6O4
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Nametert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate
SMILESCC(C)=CCn1c(N[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H34N6O4/c1-13(2)10-11-28-16-17(26(6)21(31)27(7)18(16)29)25-19(28)23-14-8-9-15(12-14)24-20(30)32-22(3,4)5/h10,14-15H,8-9,11-12H2,1-7H3,(H,23,25)(H,24,30)/t14-,15+/m1/s1
InChIKeyYKXHTGWCHISXTF-CABCVRRESA-N
XLogP2.26
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
CID 66723769
tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate
CID 66754573
methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate
CID 66724047
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
CID 57498976
tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
CID 69136344
tert-butyl N-[1-[1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753829
tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 67041476
tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate
CID 66724012
tert-butyl N-[(1S,3S)-3-[[5-(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)-2-pyridinyl]amino]cyclopentyl]carbamate
CID 177336254
tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate
CID 66723971
tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753328
tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate (CID 67041551) is tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate is CC(C)=CCn1c(N[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate?
The InChIKey is YKXHTGWCHISXTF-CABCVRRESA-N. The full InChI is InChI=1S/C22H34N6O4/c1-13(2)10-11-28-16-17(26(6)21(31)27(7)18(16)29)25-19(28)23-14-8-9-15(12-14)24-20(30)32-22(3,4)5/h10,14-15H,8-9,11-12H2,1-7H3,(H,23,25)(H,24,30)/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 67041551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).