(2S)-6-azanyl-N-[(2R)-1-[[2-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxidanylidene-ethyl]-[3-[bis(azanyl)methylideneamino]propyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-2-[2-[2-[butyl(ethanoyl)amino]ethanoylamino]ethanoylamino]hexanamide

Systemtic Name: (2S)-6-azanyl-N-[(2R)-1-[[2-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxidanylidene-ethyl]-[3-[bis(azanyl)methylideneamino]propyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-2-[2-[2-[butyl(ethanoyl)amino]ethanoylamino]ethanoylamino]hexanamide Openeye Name: (2S)-2-[[2-[[2-[acetyl(butyl)amino]acetyl]amino]acetyl]amino]-6-amino-N-[(1R)-2-[[2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxo-ethyl]-(3-guanidinopropyl)amino]-1-benzyl-2-oxo-ethyl]hexanamide CAS Name: (2S)-2-[[2-[[2-[acetyl(butyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-6-amino-N-[(2R)-1-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide IUPAC Name: (2S)-2-[[2-[[2-[acetyl(butyl)amino]acetyl]amino]acetyl]amino]-6-amino-N-[(2R)-1-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide Traditional Name: (2S)-2-[[2-[[2-[acetyl(butyl)amino]acetyl]amino]acetyl]amino]-6-amino-N-[(1R)-2-[[2-[[2-[(2-amino-2-keto-ethyl)amino]-2-keto-ethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-keto-ethyl]-(3-guanidinopropyl)amino]-1-benzyl-2-keto-ethyl]hexanamide Formula: C45H67N13O8 MolecularWeight: 918.09578

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCC2=CNC3=CC=CC=C32)CC(=O)NCC(=O)N)C(=O)C

Isomeric SMILES

CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCC2=CNC3=CC=CC=C32)CC(=O)NCC(=O)N)C(=O)C

InChI

InChI=1S/C45H67N13O8/c1-3-4-21-56(31(2)59)28-40(62)53-27-39(61)54-36(17-10-11-19-46)43(65)55-37(24-32-13-6-5-7-14-32)44(66)58(22-12-20-50-45(48)49)30-42(64)57(29-41(63)52-26-38(47)60)23-18-33-25-51-35-16-9-8-15-34(33)35/h5-9,13-16,25,36-37,51H,3-4,10-12,17-24,26-30,46H2,1-2H3,(H2,47,60)(H,52,63)(H,53,62)(H,54,61)(H,55,65)(H4,48,49,50)/t36-,37+/m0/s1