benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate

C24H30N4O5 — CID 158069653

IUPACbenzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCc2cc(n[nH]2)CCNC(=O)C1=O
InChIInChI=1S/C24H30N4O5/c1-15(2)21(26-24(32)33-14-16-6-4-3-5-7-16)20(29)12-17-8-9-18-13-19(28-27-18)10-11-25-23(31)22(17)30/h3-7,13,15,17,21H,8-12,14H2,1-2H3,(H,25,31)(H,26,32)(H,27,28)
InChIKeyFLRCDTRKISSTTJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.11
Rot. Bonds7

About benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate

benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate (PubChem CID 158069653) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
PubChem CID158069653
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Namebenzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCc2cc(n[nH]2)CCNC(=O)C1=O
InChIInChI=1S/C24H30N4O5/c1-15(2)21(26-24(32)33-14-16-6-4-3-5-7-16)20(29)12-17-8-9-18-13-19(28-27-18)10-11-25-23(31)22(17)30/h3-7,13,15,17,21H,8-12,14H2,1-2H3,(H,25,31)(H,26,32)(H,27,28)
InChIKeyFLRCDTRKISSTTJ-UHFFFAOYSA-N
XLogP2.11
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydrothieno[3,4-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 152807149
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 149329394
benzyl N-[1-(5,6-dioxo-12-thia-4,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147344240
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydropyrido[3,4-e]azecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159033028
benzyl N-[1-(6,7-dioxo-13-oxa-5,11-diazabicyclo[8.2.1]trideca-1(12),10-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147729123
benzyl N-[1-(7,8-dioxo-5,6,9,10,11,12-hexahydroimidazo[1,5-a][1,6]diazecin-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 160647655
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
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-[(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 3-[[1-(7,8-dioxo-5,6,9,10-tetrahydro-4H-oxadiazolo[5,4-d]azonin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamoyl]-4-methylpentanoate
CID 148828974
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate (CID 158069653) is benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1CCc2cc(n[nH]2)CCNC(=O)C1=O.
What is the InChIKey of benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The InChIKey is FLRCDTRKISSTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15(2)21(26-24(32)33-14-16-6-4-3-5-7-16)20(29)12-17-8-9-18-13-19(28-27-18)10-11-25-23(31)22(17)30/h3-7,13,15,17,21H,8-12,14H2,1-2H3,(H,25,31)(H,26,32)(H,27,28).
What are the key properties of benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 158069653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).