tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate

C20H31BrN4O8S — CID 18465779

IUPACtert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(=O)CBr
InChIInChI=1S/C20H31BrN4O8S/c1-20(2,3)33-17(28)10-13(15(26)11-21)22-18(29)14-6-5-9-24-16(27)8-7-12(19(30)25(14)24)23-34(4,31)32/h12-14,23H,5-11H2,1-4H3,(H,22,29)
InChIKeyLUDNOVPWQWHUNW-UHFFFAOYSA-N
MW567.46 g/mol
LogP-0.39
Rot. Bonds8

About tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate

tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate (PubChem CID 18465779) has the molecular formula C20H31BrN4O8S and a molecular weight of 567.46 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate
PubChem CID18465779
Molecular FormulaC20H31BrN4O8S
Molecular Weight567.46 g/mol
Exact Mass566.10
IUPAC Nametert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(=O)CBr
InChIInChI=1S/C20H31BrN4O8S/c1-20(2,3)33-17(28)10-13(15(26)11-21)22-18(29)14-6-5-9-24-16(27)8-7-12(19(30)25(14)24)23-34(4,31)32/h12-14,23H,5-11H2,1-4H3,(H,22,29)
InChIKeyLUDNOVPWQWHUNW-UHFFFAOYSA-N
XLogP-0.39
TPSA159.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.46
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate?
The IUPAC name of tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate (CID 18465779) is tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate.
What is the SMILES notation for tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate?
The canonical SMILES for tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate is CC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(=O)CBr.
What is the InChIKey of tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate?
The InChIKey is LUDNOVPWQWHUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4O8S/c1-20(2,3)33-17(28)10-13(15(26)11-21)22-18(29)14-6-5-9-24-16(27)8-7-12(19(30)25(14)24)23-34(4,31)32/h12-14,23H,5-11H2,1-4H3,(H,22,29).
What are the key properties of tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate?
tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate has a molecular weight of 567.46 g/mol, XLogP of -0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate is sourced from PubChem (CID 18465779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).