[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate

C21H26N4O5 — CID 2467423

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate
SMILESC[C@H](OC(=O)C1=CCC(=O)N(c2ccccc2)N1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H26N4O5/c1-14(19(27)23-21(29)22-15-8-4-2-5-9-15)30-20(28)17-12-13-18(26)25(24-17)16-10-6-3-7-11-16/h3,6-7,10-12,14-15,24H,2,4-5,8-9,13H2,1H3,(H2,22,23,27,29)/t14-/m0/s1
InChIKeyWGONIECPOKTBAZ-AWEZNQCLSA-N
MW414.46 g/mol
LogP1.90
Rot. Bonds5

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate (PubChem CID 2467423) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate
PubChem CID2467423
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate
SMILESC[C@H](OC(=O)C1=CCC(=O)N(c2ccccc2)N1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H26N4O5/c1-14(19(27)23-21(29)22-15-8-4-2-5-9-15)30-20(28)17-12-13-18(26)25(24-17)16-10-6-3-7-11-16/h3,6-7,10-12,14-15,24H,2,4-5,8-9,13H2,1H3,(H2,22,23,27,29)/t14-/m0/s1
InChIKeyWGONIECPOKTBAZ-AWEZNQCLSA-N
XLogP1.90
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate with MolForge

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Related Compounds

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732402
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840512
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761842
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731969
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373032
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874778
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821719
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9382185
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821721

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate (CID 2467423) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate is C[C@H](OC(=O)C1=CCC(=O)N(c2ccccc2)N1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate?
The InChIKey is WGONIECPOKTBAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-14(19(27)23-21(29)22-15-8-4-2-5-9-15)30-20(28)17-12-13-18(26)25(24-17)16-10-6-3-7-11-16/h3,6-7,10-12,14-15,24H,2,4-5,8-9,13H2,1H3,(H2,22,23,27,29)/t14-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-oxo-2-phenyl-1,4-dihydropyridazine-6-carboxylate is sourced from PubChem (CID 2467423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).