benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H26N6O5 — CID 138731088

IUPACbenzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1Cc2cn(nn2)CCNC(=O)C1=O
InChIInChI=1S/C21H26N6O5/c1-13(2)17(24-21(31)32-12-14-6-4-3-5-7-14)19(29)23-16-10-15-11-27(26-25-15)9-8-22-20(30)18(16)28/h3-7,11,13,16-17H,8-10,12H2,1-2H3,(H,22,30)(H,23,29)(H,24,31)
InChIKeyINUYWSHJVHVYJF-UHFFFAOYSA-N
MW442.48 g/mol
LogP-0.04
Rot. Bonds6

About benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138731088) has the molecular formula C21H26N6O5 and a molecular weight of 442.48 g/mol. Its IUPAC name is benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138731088
Molecular FormulaC21H26N6O5
Molecular Weight442.48 g/mol
Exact Mass442.20
IUPAC Namebenzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1Cc2cn(nn2)CCNC(=O)C1=O
InChIInChI=1S/C21H26N6O5/c1-13(2)17(24-21(31)32-12-14-6-4-3-5-7-14)19(29)23-16-10-15-11-27(26-25-15)9-8-22-20(30)18(16)28/h3-7,11,13,16-17H,8-10,12H2,1-2H3,(H,22,30)(H,23,29)(H,24,31)
InChIKeyINUYWSHJVHVYJF-UHFFFAOYSA-N
XLogP-0.04
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[1-[(5,6-dioxo-1,4,10-triazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731531
benzyl N-[1-[(4,5-dioxo-3,9,11-triazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730723
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
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-[(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-[(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-3,11,12-triazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730404
benzyl N-[1-[(6,7-dioxo-5,11,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731113
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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138731088) is benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1Cc2cn(nn2)CCNC(=O)C1=O.
What is the InChIKey of benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is INUYWSHJVHVYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5/c1-13(2)17(24-21(31)32-12-14-6-4-3-5-7-14)19(29)23-16-10-15-11-27(26-25-15)9-8-22-20(30)18(16)28/h3-7,11,13,16-17H,8-10,12H2,1-2H3,(H,22,30)(H,23,29)(H,24,31).
What are the key properties of benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 442.48 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(5,6-dioxo-1,4,10,11-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138731088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).