benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate

C25H36N2O6 — CID 149498576

IUPACbenzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC1CCOCCCCCNC(=O)C1=O
InChIInChI=1S/C25H36N2O6/c1-18(2)15-21(27-25(31)33-17-19-9-5-3-6-10-19)22(28)16-20-11-14-32-13-8-4-7-12-26-24(30)23(20)29/h3,5-6,9-10,18,20-21H,4,7-8,11-17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyZGNSOWUUUQEEIH-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.18
Rot. Bonds8

About benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate

benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 149498576) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
PubChem CID149498576
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Namebenzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC1CCOCCCCCNC(=O)C1=O
InChIInChI=1S/C25H36N2O6/c1-18(2)15-21(27-25(31)33-17-19-9-5-3-6-10-19)22(28)16-20-11-14-32-13-8-4-7-12-26-24(30)23(20)29/h3,5-6,9-10,18,20-21H,4,7-8,11-17H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyZGNSOWUUUQEEIH-UHFFFAOYSA-N
XLogP3.18
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate (CID 149498576) is benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)CC1CCOCCCCCNC(=O)C1=O.
What is the InChIKey of benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is ZGNSOWUUUQEEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-18(2)15-21(27-25(31)33-17-19-9-5-3-6-10-19)22(28)16-20-11-14-32-13-8-4-7-12-26-24(30)23(20)29/h3,5-6,9-10,18,20-21H,4,7-8,11-17H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate?
benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 460.57 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(5,6-dioxo-1-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 149498576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).