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

C22H25N5O5 — CID 138730723

IUPACbenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1Cc2cc(ncn2)CNC(=O)C1=O
InChIInChI=1S/C22H25N5O5/c1-13(2)18(27-22(31)32-11-14-6-4-3-5-7-14)20(29)26-17-9-15-8-16(25-12-24-15)10-23-21(30)19(17)28/h3-8,12-13,17-18H,9-11H2,1-2H3,(H,23,30)(H,26,29)(H,27,31)
InChIKeyVRWMUJOXWYEOPW-UHFFFAOYSA-N
MW439.47 g/mol
LogP0.65
Rot. Bonds6

About 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

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 (PubChem CID 138730723) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID138730723
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Namebenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1Cc2cc(ncn2)CNC(=O)C1=O
InChIInChI=1S/C22H25N5O5/c1-13(2)18(27-22(31)32-11-14-6-4-3-5-7-14)20(29)26-17-9-15-8-16(25-12-24-15)10-23-21(30)19(17)28/h3-8,12-13,17-18H,9-11H2,1-2H3,(H,23,30)(H,26,29)(H,27,31)
InChIKeyVRWMUJOXWYEOPW-UHFFFAOYSA-N
XLogP0.65
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
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-6,9,10,11-tetrahydro-5H-pyrimido[5,4-i][1,4]oxazecin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731570
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-[(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-hexahydro-[1,2]oxazolo[5,4-c]azecin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731540
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
benzyl N-[1-[[1-[(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methylbutan-2-yl]carbamate
CID 138731032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1Cc2cc(ncn2)CNC(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is VRWMUJOXWYEOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-13(2)18(27-22(31)32-11-14-6-4-3-5-7-14)20(29)26-17-9-15-8-16(25-12-24-15)10-23-21(30)19(17)28/h3-8,12-13,17-18H,9-11H2,1-2H3,(H,23,30)(H,26,29)(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 439.47 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138730723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).