(2S)-N-[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1,5-bis(azanyl)-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-2-[[(2S)-3-[4-[bis(azanyl)methylideneamino]phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanamide

Systemtic Name: (2S)-N-[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1,5-bis(azanyl)-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-2-[[(2S)-3-[4-[bis(azanyl)methylideneamino]phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanamide Openeye Name: (2S)-N-[(1S)-1-[[(1S)-4-amino-1-carbamoyl-butyl]carbamoyl]-4-guanidino-butyl]-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-(4-guanidinophenyl)propanoyl]amino]-4-methyl-pentanamide CAS Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-1-oxo-2-[[(E)-1-oxo-3-phenylprop-2-enyl]amino]propyl]amino]-1-oxopropyl]amino]-4-methylpentanamide IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide Traditional Name: (2S)-N-[(1S)-1-[[(1S)-4-amino-1-carbamoyl-butyl]carbamoyl]-4-guanidino-butyl]-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylacryloyl]amino]propanoyl]amino]-3-(4-guanidinophenyl)propanoyl]amino]-4-methyl-valeramide Formula: C45H62FN13O6 MolecularWeight: 900.055683

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN)C(=O)N)NC(=O)C(CC1=CC=C(C=C1)N=C(N)N)NC(=O)C(CC2=CC=C(C=C2)F)NC(=O)C=CC3=CC=CC=C3

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)N)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)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C45H62FN13O6/c1-27(2)24-35(41(63)57-34(11-7-23-53-44(49)50)40(62)56-33(39(48)61)10-6-22-47)58-43(65)37(26-30-14-19-32(20-15-30)54-45(51)52)59-42(64)36(25-29-12-17-31(46)18-13-29)55-38(60)21-16-28-8-4-3-5-9-28/h3-5,8-9,12-21,27,33-37H,6-7,10-11,22-26,47H2,1-2H3,(H2,48,61)(H,55,60)(H,56,62)(H,57,63)(H,58,65)(H,59,64)(H4,49,50,53)(H4,51,52,54)/b21-16+/t33-,34-,35-,36-,37-/m0/s1