[(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

C26H26Cl2N4O8 — CID 10188744

IUPAC[(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
SMILESC[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccco3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl2N4O8/c1-14(19(33)13-40-26(38)22-15(27)5-2-6-16(22)28)29-23(35)18-7-3-11-31-21(34)10-9-17(25(37)32(18)31)30-24(36)20-8-4-12-39-20/h2,4-6,8,12,14,17-18H,3,7,9-11,13H2,1H3,(H,29,35)(H,30,36)/t14-,17-,18-/m0/s1
InChIKeyYHSUZQOCYSEHDP-WBAXXEDZSA-N
MW593.42 g/mol
LogP2.14
Rot. Bonds8

About [(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

[(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 (PubChem CID 10188744) has the molecular formula C26H26Cl2N4O8 and a molecular weight of 593.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10188744
Molecular FormulaC26H26Cl2N4O8
Molecular Weight593.42 g/mol
Exact Mass592.11
IUPAC Name[(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
SMILESC[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccco3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl2N4O8/c1-14(19(33)13-40-26(38)22-15(27)5-2-6-16(22)28)29-23(35)18-7-3-11-31-21(34)10-9-17(25(37)32(18)31)30-24(36)20-8-4-12-39-20/h2,4-6,8,12,14,17-18H,3,7,9-11,13H2,1H3,(H,29,35)(H,30,36)/t14-,17-,18-/m0/s1
InChIKeyYHSUZQOCYSEHDP-WBAXXEDZSA-N
XLogP2.14
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[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
(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
(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
[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
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
(4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 90755142
[(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
(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
(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59961024
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccco3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [(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?
The InChIKey is YHSUZQOCYSEHDP-WBAXXEDZSA-N. The full InChI is InChI=1S/C26H26Cl2N4O8/c1-14(19(33)13-40-26(38)22-15(27)5-2-6-16(22)28)29-23(35)18-7-3-11-31-21(34)10-9-17(25(37)32(18)31)30-24(36)20-8-4-12-39-20/h2,4-6,8,12,14,17-18H,3,7,9-11,13H2,1H3,(H,29,35)(H,30,36)/t14-,17-,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 593.42 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10188744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).