(6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid

C24H31N3O7S — CID 18656839

IUPAC(6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
SMILESCC(C)(C)C(=O)OCS[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C24H31N3O7S/c1-24(2,3)23(33)34-14-35-18(12-15-8-5-4-6-9-15)20(29)25-16-13-19(28)26-11-7-10-17(22(31)32)27(26)21(16)30/h4-6,8-9,16-18H,7,10-14H2,1-3H3,(H,25,29)(H,31,32)/t16?,17-,18-/m0/s1
InChIKeyBJAJXAVMGGIITQ-FQECFTEESA-N
MW505.59 g/mol
LogP1.59
Rot. Bonds8

About (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid

(6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid (PubChem CID 18656839) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
PubChem CID18656839
Molecular FormulaC24H31N3O7S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC Name(6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
SMILESCC(C)(C)C(=O)OCS[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C24H31N3O7S/c1-24(2,3)23(33)34-14-35-18(12-15-8-5-4-6-9-15)20(29)25-16-13-19(28)26-11-7-10-17(22(31)32)27(26)21(16)30/h4-6,8-9,16-18H,7,10-14H2,1-3H3,(H,25,29)(H,31,32)/t16?,17-,18-/m0/s1
InChIKeyBJAJXAVMGGIITQ-FQECFTEESA-N
XLogP1.59
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 142644699
(4S)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656843
tert-butyl (4R,7R)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 57036772
3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 13341498
(3S,6S)-6-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepine-3-carboxylic acid
CID 57167369
(12bS)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 58604091
(3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 18597429
(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656844
(4S,7S)-7-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide
CID 70394052
7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 142661492
(4R,7R,12bS)-4-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinoline-7-carboxylic acid
CID 57190710
(4S,7S,12bR)-7-[[(2S)-2-[2-(diethylamino)acetyl]sulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 15780387

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?
The IUPAC name of (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid (CID 18656839) is (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid.
What is the SMILES notation for (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?
The canonical SMILES for (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid is CC(C)(C)C(=O)OCS[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N2CCC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?
The InChIKey is BJAJXAVMGGIITQ-FQECFTEESA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-24(2,3)23(33)34-14-35-18(12-15-8-5-4-6-9-15)20(29)25-16-13-19(28)26-11-7-10-17(22(31)32)27(26)21(16)30/h4-6,8-9,16-18H,7,10-14H2,1-3H3,(H,25,29)(H,31,32)/t16?,17-,18-/m0/s1.
What are the key properties of (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?
(6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid has a molecular weight of 505.59 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[[(2S)-2-(2,2-dimethylpropanoyloxymethylsulfanyl)-3-phenylpropanoyl]amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid is sourced from PubChem (CID 18656839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).