(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

C32H35Cl2N5O9 — CID 58753182

IUPAC(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
SMILESCN(C)Cc1ccc(C(=O)NC2CCC(=O)N3CCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c4c(Cl)cccc4Cl)N3C2=O)cc1
InChIInChI=1S/C32H35Cl2N5O9/c1-37(2)16-18-8-10-19(11-9-18)29(44)35-22-12-13-26(41)38-14-4-7-24(39(38)31(22)46)30(45)36-23(15-27(42)43)25(40)17-48-32(47)28-20(33)5-3-6-21(28)34/h3,5-6,8-11,22-24H,4,7,12-17H2,1-2H3,(H,35,44)(H,36,45)(H,42,43)/t22?,23-,24?/m0/s1
InChIKeyAJOMWBRWFNANTC-WLXPTCNVSA-N
MW704.56 g/mol
LogP2.07
Rot. Bonds12

About (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

(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 (PubChem CID 58753182) has the molecular formula C32H35Cl2N5O9 and a molecular weight of 704.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58753182
Molecular FormulaC32H35Cl2N5O9
Molecular Weight704.56 g/mol
Exact Mass703.18
IUPAC Name(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
SMILESCN(C)Cc1ccc(C(=O)NC2CCC(=O)N3CCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c4c(Cl)cccc4Cl)N3C2=O)cc1
InChIInChI=1S/C32H35Cl2N5O9/c1-37(2)16-18-8-10-19(11-9-18)29(44)35-22-12-13-26(41)38-14-4-7-24(39(38)31(22)46)30(45)36-23(15-27(42)43)25(40)17-48-32(47)28-20(33)5-3-6-21(28)34/h3,5-6,8-11,22-24H,4,7,12-17H2,1-2H3,(H,35,44)(H,36,45)(H,42,43)/t22?,23-,24?/m0/s1
InChIKeyAJOMWBRWFNANTC-WLXPTCNVSA-N
XLogP2.07
TPSA182.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.56
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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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
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
[(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
[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
[(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-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
[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
(3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
CID 59902629
[4-[[(4S)-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxo-4-phenylbutyl] 2,6-dichlorobenzoate
CID 67551023
tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate
CID 18465693
(3S)-3-[[(4S,7R)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947850

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)Cc1ccc(C(=O)NC2CCC(=O)N3CCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c4c(Cl)cccc4Cl)N3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is AJOMWBRWFNANTC-WLXPTCNVSA-N. The full InChI is InChI=1S/C32H35Cl2N5O9/c1-37(2)16-18-8-10-19(11-9-18)29(44)35-22-12-13-26(41)38-14-4-7-24(39(38)31(22)46)30(45)36-23(15-27(42)43)25(40)17-48-32(47)28-20(33)5-3-6-21(28)34/h3,5-6,8-11,22-24H,4,7,12-17H2,1-2H3,(H,35,44)(H,36,45)(H,42,43)/t22?,23-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 704.56 g/mol, XLogP of 2.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58753182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).