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

C28H36N4O7 — CID 148828974

IUPACbenzyl 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
SMILESCC(C)C(CC(=O)OCc1ccccc1)C(=O)NC(C(=O)CC1Cc2nnoc2CCNC(=O)C1=O)C(C)C
InChIInChI=1S/C28H36N4O7/c1-16(2)20(14-24(34)38-15-18-8-6-5-7-9-18)27(36)30-25(17(3)4)22(33)13-19-12-21-23(39-32-31-21)10-11-29-28(37)26(19)35/h5-9,16-17,19-20,25H,10-15H2,1-4H3,(H,29,37)(H,30,36)
InChIKeyOTHIUGVBSMNONM-UHFFFAOYSA-N
MW540.62 g/mol
LogP1.98
Rot. Bonds11

About 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

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 (PubChem CID 148828974) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID148828974
Molecular FormulaC28H36N4O7
Molecular Weight540.62 g/mol
Exact Mass540.26
IUPAC Namebenzyl 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
SMILESCC(C)C(CC(=O)OCc1ccccc1)C(=O)NC(C(=O)CC1Cc2nnoc2CCNC(=O)C1=O)C(C)C
InChIInChI=1S/C28H36N4O7/c1-16(2)20(14-24(34)38-15-18-8-6-5-7-9-18)27(36)30-25(17(3)4)22(33)13-19-12-21-23(39-32-31-21)10-11-29-28(37)26(19)35/h5-9,16-17,19-20,25H,10-15H2,1-4H3,(H,29,37)(H,30,36)
InChIKeyOTHIUGVBSMNONM-UHFFFAOYSA-N
XLogP1.98
TPSA157.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(CC(=O)OCc1ccccc1)C(=O)NC(C(=O)CC1Cc2nnoc2CCNC(=O)C1=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is OTHIUGVBSMNONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-16(2)20(14-24(34)38-15-18-8-6-5-7-9-18)27(36)30-25(17(3)4)22(33)13-19-12-21-23(39-32-31-21)10-11-29-28(37)26(19)35/h5-9,16-17,19-20,25H,10-15H2,1-4H3,(H,29,37)(H,30,36).
What are the key properties of 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?
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 has a molecular weight of 540.62 g/mol, XLogP of 1.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148828974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).