2-[(2S,5S,11S,14S)-5-[3-[bis(azanyl)methylideneamino]propyl]-2-[4-[[6-[[2-[4-(fluoranylmethyl)-1,2,3-triazol-1-yl]ethanoylamino]methyl]-3,4,5-tris(oxidanyl)oxan-2-yl]carbonylamino]butyl]-3,6,9,12-tetrakis(oxidanylidene)-14-(phenylmethyl)-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]ethanoic acid

Systemtic Name: 2-[(2S,5S,11S,14S)-5-[3-[bis(azanyl)methylideneamino]propyl]-2-[4-[[6-[[2-[4-(fluoranylmethyl)-1,2,3-triazol-1-yl]ethanoylamino]methyl]-3,4,5-tris(oxidanyl)oxan-2-yl]carbonylamino]butyl]-3,6,9,12-tetrakis(oxidanylidene)-14-(phenylmethyl)-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]ethanoic acid Openeye Name: 2-[(2S,5S,11S,14S)-14-benzyl-2-[4-[[6-[[[2-[4-(fluoromethyl)triazol-1-yl]acetyl]amino]methyl]-3,4,5-trihydroxy-tetrahydropyran-2-carbonyl]amino]butyl]-5-(3-guanidinopropyl)-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid CAS Name: 2-[(2S,5S,11S,14S)-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[[6-[[[2-[4-(fluoromethyl)-1-triazolyl]-1-oxoethyl]amino]methyl]-3,4,5-trihydroxy-2-oxanyl]-oxomethyl]amino]butyl]-3,6,9,12-tetraoxo-14-(phenylmethyl)-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid IUPAC Name: 2-[(2S,5S,11S,14S)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-2-[4-[[6-[[[2-[4-(fluoromethyl)triazol-1-yl]acetyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]butyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid Traditional Name: 2-[(2S,5S,11S,14S)-14-benzyl-2-[4-[[6-[[[2-[4-(fluoromethyl)triazol-1-yl]acetyl]amino]methyl]-3,4,5-trihydroxy-tetrahydropyran-2-carbonyl]amino]butyl]-5-(3-guanidinopropyl)-3,6,9,12-tetraketo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid Formula: C40H56FN15O12 MolecularWeight: 957.964343

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=O)NC(C(=O)NC(C2=CN(C(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCCNC(=O)C3C(C(C(C(O3)CNC(=O)CN4C=C(N=N4)CF)O)O)O)N=N2)CC5=CC=CC=C5)CC(=O)O

Isomeric SMILES

C1C(=O)N[C@H](C(=O)N[C@H](C2=CN([C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCCNC(=O)C3C(C(C(C(O3)CNC(=O)CN4C=C(N=N4)CF)O)O)O)N=N2)CC5=CC=CC=C5)CC(=O)O

InChI

InChI=1S/C40H56FN15O12/c41-15-22-18-55(53-51-22)20-30(58)46-16-28-32(61)33(62)34(63)35(68-28)39(67)44-11-5-4-10-27-38(66)49-23(9-6-12-45-40(42)43)36(64)47-17-29(57)48-25(14-31(59)60)37(65)50-24(26-19-56(27)54-52-26)13-21-7-2-1-3-8-21/h1-3,7-8,18-19,23-25,27-28,32-35,61-63H,4-6,9-17,20H2,(H,44,67)(H,46,58)(H,47,64)(H,48,57)(H,49,66)(H,50,65)(H,59,60)(H4,42,43,45)/t23-,24-,25-,27-,28?,32?,33?,34?,35?/m0/s1