tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate

C30H35FN8O3S — CID 89325808

IUPACtert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
SMILESC=C/N=C/C(=C\N)c1nn(-c2ccccc2F)c2c1CCc1nc(NC(=O)NC[C@@H]3CCCN3C(=O)OC(C)(C)C)sc1-2
InChIInChI=1S/C30H35FN8O3S/c1-5-33-16-18(15-32)24-20-12-13-22-26(25(20)39(37-24)23-11-7-6-10-21(23)31)43-28(35-22)36-27(40)34-17-19-9-8-14-38(19)29(41)42-30(2,3)4/h5-7,10-11,15-16,19H,1,8-9,12-14,17,32H2,2-4H3,(H2,34,35,36,40)/b18-15+,33-16+/t19-/m0/s1
InChIKeyAVHAJQCEJGEFME-OLDYRBFASA-N
MW606.73 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 89325808) has the molecular formula C30H35FN8O3S and a molecular weight of 606.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID89325808
Molecular FormulaC30H35FN8O3S
Molecular Weight606.73 g/mol
Exact Mass606.25
IUPAC Nametert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
SMILESC=C/N=C/C(=C\N)c1nn(-c2ccccc2F)c2c1CCc1nc(NC(=O)NC[C@@H]3CCCN3C(=O)OC(C)(C)C)sc1-2
InChIInChI=1S/C30H35FN8O3S/c1-5-33-16-18(15-32)24-20-12-13-22-26(25(20)39(37-24)23-11-7-6-10-21(23)31)43-28(35-22)36-27(40)34-17-19-9-8-14-38(19)29(41)42-30(2,3)4/h5-7,10-11,15-16,19H,1,8-9,12-14,17,32H2,2-4H3,(H2,34,35,36,40)/b18-15+,33-16+/t19-/m0/s1
InChIKeyAVHAJQCEJGEFME-OLDYRBFASA-N
XLogP5.27
TPSA139.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate (CID 89325808) is tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate is C=C/N=C/C(=C\N)c1nn(-c2ccccc2F)c2c1CCc1nc(NC(=O)NC[C@@H]3CCCN3C(=O)OC(C)(C)C)sc1-2.
What is the InChIKey of tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AVHAJQCEJGEFME-OLDYRBFASA-N. The full InChI is InChI=1S/C30H35FN8O3S/c1-5-33-16-18(15-32)24-20-12-13-22-26(25(20)39(37-24)23-11-7-6-10-21(23)31)43-28(35-22)36-27(40)34-17-19-9-8-14-38(19)29(41)42-30(2,3)4/h5-7,10-11,15-16,19H,1,8-9,12-14,17,32H2,2-4H3,(H2,34,35,36,40)/b18-15+,33-16+/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 606.73 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[3-[(E)-1-amino-3-ethenyliminoprop-1-en-2-yl]-1-(2-fluorophenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 89325808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).