(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylphenyl)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-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylphenyl)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-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-5-guanidino-valeramide Formula: C40H47N11O5 MolecularWeight: 761.87188

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N

Isomeric SMILES

CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N

InChI

InChI=1S/C40H47N11O5/c1-24(52)48-35(20-29-22-44-23-47-29)39(56)51-34(18-25-13-15-27(16-14-25)26-8-3-2-4-9-26)38(55)49-32(12-7-17-45-40(42)43)37(54)50-33(36(41)53)19-28-21-46-31-11-6-5-10-30(28)31/h2-6,8-11,13-16,21-23,32-35,46H,7,12,17-20H2,1H3,(H2,41,53)(H,44,47)(H,48,52)(H,49,55)(H,50,54)(H,51,56)(H4,42,43,45)/t32-,33-,34-,35-/m0/s1