nemifitide (Q3338011)

SCHEMBL678511 (English)

21 September 2016

chemical formula

C₃₃H₄₃FN₁₀O₆

1 reference

SCHEMBL678511 (English)

21 September 2016

canonical SMILES

C1C(CNC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(=O)C(CC4=CC=C(C=C4)F)N)O

1 reference

SCHEMBL678511 (English)

21 September 2016

isomeric SMILES

C1[C@H](CN[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NC(=O)[C@H](CC4=CC=C(C=C4)F)N)O

1 reference

SCHEMBL678511 (English)

InChI=1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)29(47)44-32(50)27(13-19-15-39-24-5-2-1-4-22(19)24)42-28(46)17-41-30(48)25(6-3-11-38-33(36)37)43-31(49)26-14-21(45)16-40-26/h1-2,4-5,7-10,15,21,23,25-27,39-40,45H,3,6,11-14,16-17,35H2,(H,41,48)(H,42,46)(H,43,49)(H4,36,37,38)(H,44,47,50)/t21-,23+,25+,26+,27+/m1/s1

21 September 2016

Identifiers

InChI

1 reference

SCHEMBL678511 (English)

PYBUXPIJUALBLW-RCNLLYRESA-N

21 September 2016

InChIKey

1 reference

SCHEMBL678511 (English)

imported from Wikimedia project

21 September 2016

CAS Registry Number

173240-15-8

1 reference

1 reference

(4R)-4-Hydroxy-L-prolyl-N~5~-(diaminomethylene)-L-ornithylglycyl-N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-L-tryptophanamide (English)

21 September 2016

2 references

SCHEMBL678511 (English)