2-[(2S,5S,11S,14S)-5-[3-[bis(azanyl)methylideneamino]propyl]-2-[4-[[6-[[2-[4-(3-fluoranylpropyl)-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-(3-fluoranylpropyl)-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-(3-fluoropropyl)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-(3-fluoropropyl)-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-(3-fluoropropyl)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-(3-fluoropropyl)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: C42H60FN15O12 MolecularWeight: 986.017503

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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)CCCF)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)CCCF)O)O)O)N=N2)CC5=CC=CC=C5)CC(=O)O

InChI

InChI=1S/C42H60FN15O12/c43-13-6-10-24-20-57(55-53-24)22-32(60)48-18-30-34(63)35(64)36(65)37(70-30)41(69)46-14-5-4-12-29-40(68)51-25(11-7-15-47-42(44)45)38(66)49-19-31(59)50-27(17-33(61)62)39(67)52-26(28-21-58(29)56-54-28)16-23-8-2-1-3-9-23/h1-3,8-9,20-21,25-27,29-30,34-37,63-65H,4-7,10-19,22H2,(H,46,69)(H,48,60)(H,49,66)(H,50,59)(H,51,68)(H,52,67)(H,61,62)(H4,44,45,47)/t25-,26-,27-,29-,30?,34?,35?,36?,37?/m0/s1