[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

C32H30Cl2N4O8 — CID 67551023

IUPAC[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
SMILESO=C(COC(=O)c1c(Cl)cccc1Cl)CC(NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)c3ccco3)C(=O)N12)c1ccccc1
InChIInChI=1S/C32H30Cl2N4O8/c33-21-9-4-10-22(34)28(21)32(44)46-18-20(39)17-24(19-7-2-1-3-8-19)36-29(41)25-11-5-15-37-27(40)14-13-23(31(43)38(25)37)35-30(42)26-12-6-16-45-26/h1-4,6-10,12,16,23-25H,5,11,13-15,17-18H2,(H,35,42)(H,36,41)/t23?,24?,25-/m0/s1
InChIKeyDBFAWEQKNXELQU-STEQJIOHSA-N
MW669.52 g/mol
LogP3.89
Rot. Bonds10

About [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

[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 (PubChem CID 67551023) has the molecular formula C32H30Cl2N4O8 and a molecular weight of 669.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67551023
Molecular FormulaC32H30Cl2N4O8
Molecular Weight669.52 g/mol
Exact Mass668.14
IUPAC Name[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
SMILESO=C(COC(=O)c1c(Cl)cccc1Cl)CC(NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)c3ccco3)C(=O)N12)c1ccccc1
InChIInChI=1S/C32H30Cl2N4O8/c33-21-9-4-10-22(34)28(21)32(44)46-18-20(39)17-24(19-7-2-1-3-8-19)36-29(41)25-11-5-15-37-27(40)14-13-23(31(43)38(25)37)35-30(42)26-12-6-16-45-26/h1-4,6-10,12,16,23-25H,5,11,13-15,17-18H2,(H,35,42)(H,36,41)/t23?,24?,25-/m0/s1
InChIKeyDBFAWEQKNXELQU-STEQJIOHSA-N
XLogP3.89
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(COC(=O)c1c(Cl)cccc1Cl)CC(NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)c3ccco3)C(=O)N12)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is DBFAWEQKNXELQU-STEQJIOHSA-N. The full InChI is InChI=1S/C32H30Cl2N4O8/c33-21-9-4-10-22(34)28(21)32(44)46-18-20(39)17-24(19-7-2-1-3-8-19)36-29(41)25-11-5-15-37-27(40)14-13-23(31(43)38(25)37)35-30(42)26-12-6-16-45-26/h1-4,6-10,12,16,23-25H,5,11,13-15,17-18H2,(H,35,42)(H,36,41)/t23?,24?,25-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 669.52 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67551023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).