tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate

C37H36F2N6O6 — CID 135221650

IUPACtert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc12
InChIInChI=1S/C37H36F2N6O6/c1-20(46)26-17-43(19-32(48)51-37(2,3)4)29-14-21(12-13-24(26)29)23-9-7-10-27(33(23)39)41-36(50)30-15-22(38)16-44(30)31(47)18-45-28-11-6-5-8-25(28)34(42-45)35(40)49/h5-14,17,22,30H,15-16,18-19H2,1-4H3,(H2,40,49)(H,41,50)/t22-,30+/m1/s1
InChIKeyIDMWPQZAWSNAPU-RCRUUEGKSA-N
MW698.73 g/mol
LogP5.02
Rot. Bonds9

About tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate

tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate (PubChem CID 135221650) has the molecular formula C37H36F2N6O6 and a molecular weight of 698.73 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate
PubChem CID135221650
Molecular FormulaC37H36F2N6O6
Molecular Weight698.73 g/mol
Exact Mass698.27
IUPAC Nametert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate
SMILESCC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc12
InChIInChI=1S/C37H36F2N6O6/c1-20(46)26-17-43(19-32(48)51-37(2,3)4)29-14-21(12-13-24(26)29)23-9-7-10-27(33(23)39)41-36(50)30-15-22(38)16-44(30)31(47)18-45-28-11-6-5-8-25(28)34(42-45)35(40)49/h5-14,17,22,30H,15-16,18-19H2,1-4H3,(H2,40,49)(H,41,50)/t22-,30+/m1/s1
InChIKeyIDMWPQZAWSNAPU-RCRUUEGKSA-N
XLogP5.02
TPSA158.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate (CID 135221650) is tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)ccc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate?
The InChIKey is IDMWPQZAWSNAPU-RCRUUEGKSA-N. The full InChI is InChI=1S/C37H36F2N6O6/c1-20(46)26-17-43(19-32(48)51-37(2,3)4)29-14-21(12-13-24(26)29)23-9-7-10-27(33(23)39)41-36(50)30-15-22(38)16-44(30)31(47)18-45-28-11-6-5-8-25(28)34(42-45)35(40)49/h5-14,17,22,30H,15-16,18-19H2,1-4H3,(H2,40,49)(H,41,50)/t22-,30+/m1/s1.
What are the key properties of tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate?
tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate has a molecular weight of 698.73 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-6-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]indol-1-yl]acetate is sourced from PubChem (CID 135221650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).