benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H27N5O6 — CID 138731011

IUPACbenzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCc2onnc2CCNC(=O)C1=O
InChIInChI=1S/C22H27N5O6/c1-13(2)18(25-22(31)32-12-14-6-4-3-5-7-14)20(29)24-16-8-9-17-15(26-27-33-17)10-11-23-21(30)19(16)28/h3-7,13,16,18H,8-12H2,1-2H3,(H,23,30)(H,24,29)(H,25,31)
InChIKeyOJNHBIHMSDWTIA-UHFFFAOYSA-N
MW457.49 g/mol
LogP0.68
Rot. Bonds6

About benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138731011) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138731011
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Namebenzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCc2onnc2CCNC(=O)C1=O
InChIInChI=1S/C22H27N5O6/c1-13(2)18(25-22(31)32-12-14-6-4-3-5-7-14)20(29)24-16-8-9-17-15(26-27-33-17)10-11-23-21(30)19(16)28/h3-7,13,16,18H,8-12H2,1-2H3,(H,23,30)(H,24,29)(H,25,31)
InChIKeyOJNHBIHMSDWTIA-UHFFFAOYSA-N
XLogP0.68
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-oxadiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730547
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,2]oxazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731047
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730429
benzyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,2]oxazolo[5,4-c]azecin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731540
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrotriazolo[1,5-a][1,5]diazecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730394
benzyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydrothiadiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731489
benzyl N-[1-[(4,5-dioxo-1,6,11,12-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730485
benzyl N-[1-[(4,5-dioxo-1,6,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731133
benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731836
benzyl N-[1-[(4,5-dioxo-1-oxa-6-azacyclododec-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731228
benzyl N-[1-[(6,7-dioxo-4,5,8,9,10,11-hexahydrothieno[3,4-c]azecin-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730156

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138731011) is benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCc2onnc2CCNC(=O)C1=O.
What is the InChIKey of benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OJNHBIHMSDWTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-13(2)18(25-22(31)32-12-14-6-4-3-5-7-14)20(29)24-16-8-9-17-15(26-27-33-17)10-11-23-21(30)19(16)28/h3-7,13,16,18H,8-12H2,1-2H3,(H,23,30)(H,24,29)(H,25,31).
What are the key properties of benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 457.49 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138731011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).