3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C26H26F3N5O7S — CID 22954916

IUPAC3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NC1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(=O)O)N2C1=O
InChIInChI=1S/C26H26F3N5O7S/c1-13-21(42-24(30-13)14-4-6-15(7-5-14)26(27,28)29)23(40)32-17-8-9-19(36)33-10-2-3-18(34(33)25(17)41)22(39)31-16(12-35)11-20(37)38/h4-7,12,16-18H,2-3,8-11H2,1H3,(H,31,39)(H,32,40)(H,37,38)
InChIKeyQRYUAJXVKXLHDX-UHFFFAOYSA-N
MW609.58 g/mol
LogP1.92
Rot. Bonds8

About 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22954916) has the molecular formula C26H26F3N5O7S and a molecular weight of 609.58 g/mol. Its IUPAC name is 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID22954916
Molecular FormulaC26H26F3N5O7S
Molecular Weight609.58 g/mol
Exact Mass609.15
IUPAC Name3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NC1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(=O)O)N2C1=O
InChIInChI=1S/C26H26F3N5O7S/c1-13-21(42-24(30-13)14-4-6-15(7-5-14)26(27,28)29)23(40)32-17-8-9-19(36)33-10-2-3-18(34(33)25(17)41)22(39)31-16(12-35)11-20(37)38/h4-7,12,16-18H,2-3,8-11H2,1H3,(H,31,39)(H,32,40)(H,37,38)
InChIKeyQRYUAJXVKXLHDX-UHFFFAOYSA-N
XLogP1.92
TPSA166.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.58
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 22954916) is 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NC1CCC(=O)N2CCCC(C(=O)NC(C=O)CC(=O)O)N2C1=O.
What is the InChIKey of 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is QRYUAJXVKXLHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O7S/c1-13-21(42-24(30-13)14-4-6-15(7-5-14)26(27,28)29)23(40)32-17-8-9-19(36)33-10-2-3-18(34(33)25(17)41)22(39)31-16(12-35)11-20(37)38/h4-7,12,16-18H,2-3,8-11H2,1H3,(H,31,39)(H,32,40)(H,37,38).
What are the key properties of 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?
3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 609.58 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22954916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).