(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-5-[bis(azanyl)methylideneamino]pentanamide

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-5-[bis(azanyl)methylideneamino]pentanamide Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-5-guanidino-valeramide Formula: C40H53N13O7 MolecularWeight: 827.93172

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C

InChI

InChI=1S/C40H53N13O7/c1-22(48-24(3)54)35(56)49-23(2)36(57)52-33(18-27-20-44-21-47-27)39(60)53-32(16-25-10-5-4-6-11-25)38(59)50-30(14-9-15-45-40(42)43)37(58)51-31(34(41)55)17-26-19-46-29-13-8-7-12-28(26)29/h4-8,10-13,19-23,30-33,46H,9,14-18H2,1-3H3,(H2,41,55)(H,44,47)(H,48,54)(H,49,56)(H,50,59)(H,51,58)(H,52,57)(H,53,60)(H4,42,43,45)/t22-,23-,30-,31-,32+,33-/m0/s1