tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate

C30H36N4O5 — CID 66698676

IUPACtert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C30H36N4O5/c1-29(2,3)38-27(36)18-26(35)32-23-14-12-21(13-15-23)22-17-25(34-31-19-22)24(16-20-10-8-7-9-11-20)33-28(37)39-30(4,5)6/h7-15,17,19,24H,16,18H2,1-6H3,(H,32,35)(H,33,37)/t24-/m0/s1
InChIKeyNOAUCZPFFYQOIG-DEOSSOPVSA-N
MW532.64 g/mol
LogP5.62
Rot. Bonds8

About tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate

tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate (PubChem CID 66698676) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate
PubChem CID66698676
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Nametert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C30H36N4O5/c1-29(2,3)38-27(36)18-26(35)32-23-14-12-21(13-15-23)22-17-25(34-31-19-22)24(16-20-10-8-7-9-11-20)33-28(37)39-30(4,5)6/h7-15,17,19,24H,16,18H2,1-6H3,(H,32,35)(H,33,37)/t24-/m0/s1
InChIKeyNOAUCZPFFYQOIG-DEOSSOPVSA-N
XLogP5.62
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate 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

methyl N-[4-[6-(1-amino-2-phenylethyl)pyridazin-4-yl]phenyl]carbamate
CID 66698709
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[(1S)-2-phenyl-1-(2-phenylpyrimidin-4-yl)ethyl]carbamate
CID 101394448
tert-butyl N-[1-(5-anilino-1,3,4-selenadiazol-2-yl)-2-phenylethyl]carbamate
CID 156672957
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate (CID 66698676) is tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate?
The InChIKey is NOAUCZPFFYQOIG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-29(2,3)38-27(36)18-26(35)32-23-14-12-21(13-15-23)22-17-25(34-31-19-22)24(16-20-10-8-7-9-11-20)33-28(37)39-30(4,5)6/h7-15,17,19,24H,16,18H2,1-6H3,(H,32,35)(H,33,37)/t24-/m0/s1.
What are the key properties of tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate?
tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate has a molecular weight of 532.64 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridazin-4-yl]anilino]-3-oxopropanoate is sourced from PubChem (CID 66698676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).