2-[(2S,5R,11S)-3,6,9,12,15-pentakis(oxidanylidene)-11-[3-(phenylmethoxycarbonylamino)propyl]-5-(phenylmethyl)-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,5R,11S)-3,6,9,12,15-pentakis(oxidanylidene)-11-[3-(phenylmethoxycarbonylamino)propyl]-5-(phenylmethyl)-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid Openeye Name: 2-[(2S,5R,11S)-5-benzyl-11-[3-(benzyloxycarbonylamino)propyl]-8-isopropyl-3,6,9,12,15-pentaoxo-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid CAS Name: 2-[(2S,5R,11S)-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-5-(phenylmethyl)-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name: 2-[(2S,5R,11S)-5-benzyl-3,6,9,12,15-pentaoxo-11-[3-(phenylmethoxycarbonylamino)propyl]-8-propan-2-yl-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Traditional Name: 2-[(2S,5R,11S)-5-benzyl-11-[3-(benzyloxycarbonylamino)propyl]-8-isopropyl-3,6,9,12,15-pentaketo-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Formula: C34H41F3N6O9 MolecularWeight: 734.71935

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCNC(=O)OCC3=CC=CC=C3)C(F)(F)F

Isomeric SMILES

CC(C)C1(C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCNC(=O)OCC3=CC=CC=C3)C(F)(F)F

InChI

InChI=1S/C34H41F3N6O9/c1-20(2)33(34(35,36)37)31(50)42-23(14-9-15-38-32(51)52-19-22-12-7-4-8-13-22)28(47)39-18-26(44)40-25(17-27(45)46)29(48)41-24(30(49)43-33)16-21-10-5-3-6-11-21/h3-8,10-13,20,23-25H,9,14-19H2,1-2H3,(H,38,51)(H,39,47)(H,40,44)(H,41,48)(H,42,50)(H,43,49)(H,45,46)/t23-,24+,25-,33?/m0/s1