(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[[(2S)-3-[4-[bis(azanyl)methylideneamino]phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[3-[4-(phenylcarbonyl)phenyl]propanoylamino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]pentanoic acid

Systemtic Name: (2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-2-[[(2S)-3-[4-[bis(azanyl)methylideneamino]phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[3-[4-(phenylcarbonyl)phenyl]propanoylamino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-benzoylphenyl)propanoylamino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-guanidinophenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(4-benzoylphenyl)-1-oxopropyl]amino]-3-(4-fluorophenyl)-1-oxopropyl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-benzoylphenyl)propanoylamino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-(4-benzoylphenyl)propanoylamino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-guanidinophenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-valeric acid Formula: C47H57FN10O7 MolecularWeight: 893.016683

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)N=C(N)N)NC(=O)C(CC2=CC=C(C=C2)F)NC(=O)CCC3=CC=C(C=C3)C(=O)C4=CC=CC=C4

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)N=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)CCC3=CC=C(C=C3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C47H57FN10O7/c1-28(2)25-37(42(61)56-36(45(64)65)9-6-24-53-46(49)50)57-44(63)39(27-31-14-21-35(22-15-31)54-47(51)52)58-43(62)38(26-30-12-19-34(48)20-13-30)55-40(59)23-16-29-10-17-33(18-11-29)41(60)32-7-4-3-5-8-32/h3-5,7-8,10-15,17-22,28,36-39H,6,9,16,23-27H2,1-2H3,(H,55,59)(H,56,61)(H,57,63)(H,58,62)(H,64,65)(H4,49,50,53)(H4,51,52,54)/t36-,37-,38-,39-/m0/s1