5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid

C23H26Cl2N4O10S — CID 22094390

IUPAC5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
SMILESCS(=O)(=O)NC1CCC(=O)N2CCCC(C(=O)NC(CC(=O)O)C(=O)COC(=O)c3c(Cl)cccc3Cl)N2C1=O
InChIInChI=1S/C23H26Cl2N4O10S/c1-40(37,38)27-14-7-8-18(31)28-9-3-6-16(29(28)22(14)35)21(34)26-15(10-19(32)33)17(30)11-39-23(36)20-12(24)4-2-5-13(20)25/h2,4-5,14-16,27H,3,6-11H2,1H3,(H,26,34)(H,32,33)
InChIKeyBAWJQSJVOZBAKP-UHFFFAOYSA-N
MW621.45 g/mol
LogP0.12
Rot. Bonds10

About 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid

5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 22094390) has the molecular formula C23H26Cl2N4O10S and a molecular weight of 621.45 g/mol. Its IUPAC name is 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
PubChem CID22094390
Molecular FormulaC23H26Cl2N4O10S
Molecular Weight621.45 g/mol
Exact Mass620.07
IUPAC Name5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
SMILESCS(=O)(=O)NC1CCC(=O)N2CCCC(C(=O)NC(CC(=O)O)C(=O)COC(=O)c3c(Cl)cccc3Cl)N2C1=O
InChIInChI=1S/C23H26Cl2N4O10S/c1-40(37,38)27-14-7-8-18(31)28-9-3-6-16(29(28)22(14)35)21(34)26-15(10-19(32)33)17(30)11-39-23(36)20-12(24)4-2-5-13(20)25/h2,4-5,14-16,27H,3,6-11H2,1H3,(H,26,34)(H,32,33)
InChIKeyBAWJQSJVOZBAKP-UHFFFAOYSA-N
XLogP0.12
TPSA196.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.45
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 58357182
(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid
CID 57023657
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[7-[[4-[(dimethylamino)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 58753182
[3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate
CID 20670264
[(3S)-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxohexyl] 2,6-dichlorobenzoate
CID 59960832
[3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 18465727
[3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate
CID 56637144
[(3S)-3-[[(4S,7S)-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxobutyl] 2,6-dichlorobenzoate
CID 10188744
(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
CID 66756853
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
(3S)-3-[[(4S,7S)-7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(4S,7S)-7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;(3S)-3-[[(10S)-2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid;(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(10S)-1,5-dioxo-2-(phenylmethoxycarbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxopentanoic acid
CID 161442991
[(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10533353

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid (CID 22094390) is 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid is CS(=O)(=O)NC1CCC(=O)N2CCCC(C(=O)NC(CC(=O)O)C(=O)COC(=O)c3c(Cl)cccc3Cl)N2C1=O.
What is the InChIKey of 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?
The InChIKey is BAWJQSJVOZBAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O10S/c1-40(37,38)27-14-7-8-18(31)28-9-3-6-16(29(28)22(14)35)21(34)26-15(10-19(32)33)17(30)11-39-23(36)20-12(24)4-2-5-13(20)25/h2,4-5,14-16,27H,3,6-11H2,1H3,(H,26,34)(H,32,33).
What are the key properties of 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid?
5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 621.45 g/mol, XLogP of 0.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 22094390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).