(2S)-6-azanyl-N-[2-[[(2S)-1-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[2-[2-[butyl(ethanoyl)amino]ethanoylamino]ethanoylamino]-N-(phenylmethyl)hexanamide

Systemtic Name: (2S)-6-azanyl-N-[2-[[(2S)-1-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[2-[2-[butyl(ethanoyl)amino]ethanoylamino]ethanoylamino]-N-(phenylmethyl)hexanamide Openeye Name: (2S)-2-[[2-[[2-[acetyl(butyl)amino]acetyl]amino]acetyl]amino]-6-amino-N-[2-[[(1S)-1-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-ethyl]-[2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]-N-benzyl-hexanamide CAS Name: (2S)-2-[[2-[[2-[acetyl(butyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-(phenylmethyl)hexanamide IUPAC Name: (2S)-2-[[2-[[2-[acetyl(butyl)amino]acetyl]amino]acetyl]amino]-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-benzylhexanamide Traditional Name: (2S)-2-[[2-[[2-[acetyl(butyl)amino]acetyl]amino]acetyl]amino]-6-amino-N-[2-[[(1S)-1-[[2-[(2-amino-2-keto-ethyl)amino]-2-keto-ethyl]-[2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-ethyl]-N-benzyl-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)N(CC1=CC=CC=C1)CC(=O)NC(CCCN=C(N)N)C(=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(CC1=CC=CC=C1)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCC2=CNC3=CC=CC=C32)CC(=O)NCC(=O)N)C(=O)C

InChI

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