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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

C24H29N3O6 — CID 147729123

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1Cc2ncc(o2)CCCNC(=O)C1=O
InChIInChI=1S/C24H29N3O6/c1-15(2)21(27-24(31)32-14-16-7-4-3-5-8-16)19(28)11-17-12-20-26-13-18(33-20)9-6-10-25-23(30)22(17)29/h3-5,7-8,13,15,17,21H,6,9-12,14H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyGYBOLMVWEMKMNM-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.38
Rot. Bonds7

About 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

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 (PubChem CID 147729123) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameBenzyl 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
PubChem CID147729123
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Namebenzyl 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
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1Cc2ncc(o2)CCCNC(=O)C1=O
InChIInChI=1S/C24H29N3O6/c1-15(2)21(27-24(31)32-14-16-7-4-3-5-8-16)19(28)11-17-12-20-26-13-18(33-20)9-6-10-25-23(30)22(17)29/h3-5,7-8,13,15,17,21H,6,9-12,14H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyGYBOLMVWEMKMNM-UHFFFAOYSA-N
XLogP2.38
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)OCc1ccccc1)C(=O)CC1Cc2ncc(o2)CCCNC(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is GYBOLMVWEMKMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-15(2)21(27-24(31)32-14-16-7-4-3-5-8-16)19(28)11-17-12-20-26-13-18(33-20)9-6-10-25-23(30)22(17)29/h3-5,7-8,13,15,17,21H,6,9-12,14H2,1-2H3,(H,25,30)(H,27,31).
What are the key properties of 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?
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 has a molecular weight of 455.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147729123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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