(2S)-1-[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(Z,2S)-2-azanyl-5-oxidanylidene-pent-3-enoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]hexanoyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(Z,2S)-2-azanyl-5-oxidanylidene-pent-3-enoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]hexanoyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(Z,2S)-2-amino-5-oxo-pent-3-enoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-2-methyl-propyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(Z,2S)-2-amino-1,5-dioxopent-3-enyl]amino]-3-(4H-imidazol-4-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(Z,2S)-2-amino-5-oxopent-3-enoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(Z,2S)-2-amino-5-keto-pent-3-enoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-2-methyl-propyl]pyrrolidine-2-carboxamide Formula: C57H80N18O11 MolecularWeight: 1193.3591

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5C=NC=N5)NC(=O)C(C=CC=O)N

Isomeric SMILES

CC(C)[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5C=NC=N5)NC(=O)[C@H](/C=C\C=O)N

InChI

InChI=1S/C57H80N18O11/c1-33(2)48(55(85)66-30-46(60)77)74-54(84)45-20-11-23-75(45)56(86)41(18-8-9-21-58)69-47(78)31-67-50(80)43(26-35-28-65-39-17-7-6-15-37(35)39)73-51(81)40(19-10-22-64-57(61)62)70-52(82)42(25-34-13-4-3-5-14-34)72-53(83)44(27-36-29-63-32-68-36)71-49(79)38(59)16-12-24-76/h3-7,12-17,24,28-29,32-33,36,38,40-45,48,65H,8-11,18-23,25-27,30-31,58-59H2,1-2H3,(H2,60,77)(H,66,85)(H,67,80)(H,69,78)(H,70,82)(H,71,79)(H,72,83)(H,73,81)(H,74,84)(H4,61,62,64)/b16-12-/t36?,38-,40-,41-,42-,43-,44-,45-,48-/m0/s1