2-[(2S,5S,11S,14S)-5-[3-[bis(azanyl)methylideneamino]propyl]-2-[4-[[6-[[(4-fluorophenyl)carbonylamino]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-[[(4-fluorophenyl)carbonylamino]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-[[(4-fluorobenzoyl)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-[[[(4-fluorophenyl)-oxomethyl]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-[[(4-fluorobenzoyl)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-[[(4-fluorobenzoyl)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: C42H55FN12O12 MolecularWeight: 938.957703

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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)C4=CC=C(C=C4)F)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)C4=CC=C(C=C4)F)O)O)O)N=N2)CC5=CC=CC=C5)CC(=O)O

InChI

InChI=1S/C42H55FN12O12/c43-24-13-11-23(12-14-24)37(62)48-19-30-33(59)34(60)35(61)36(67-30)41(66)46-15-5-4-10-29-40(65)51-25(9-6-16-47-42(44)45)38(63)49-20-31(56)50-27(18-32(57)58)39(64)52-26(28-21-55(29)54-53-28)17-22-7-2-1-3-8-22/h1-3,7-8,11-14,21,25-27,29-30,33-36,59-61H,4-6,9-10,15-20H2,(H,46,66)(H,48,62)(H,49,63)(H,50,56)(H,51,65)(H,52,64)(H,57,58)(H4,44,45,47)/t25-,26-,27-,29-,30?,33?,34?,35?,36?/m0/s1