(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[2-[[(2S)-2-acetamido-6-[[N,N'-bis[2,2,2-tris(fluoranyl)ethyl]carbamimidoyl]amino]hexanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-N-[(2S,3R)-1-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[2-[[(2S)-2-acetamido-6-[[N,N'-bis[2,2,2-tris(fluoranyl)ethyl]carbamimidoyl]amino]hexanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-N-[(2S,3R)-1-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-6-[[N,N'-bis(2,2,2-trifluoroethyl)carbamimidoyl]amino]hexanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(1S,2R)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-hydroxy-propyl]hexanamide CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-1-oxo-6-[[(2,2,2-trifluoroethylamino)-(2,2,2-trifluoroethylimino)methyl]amino]hexyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-6-amino-N-[(2S,3R)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-6-[[N,N'-bis(2,2,2-trifluoroethyl)carbamimidoyl]amino]hexanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S,3R)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-acetamido-6-[[N,N'-bis(2,2,2-trifluoroethyl)amidino]amino]hexanoyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(1S,2R)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-hydroxy-propyl]hexanamide Formula: C55H79F6N15O12S2 MolecularWeight: 1320.429479

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)CNC(=O)C(CCCCNC(=NCC(F)(F)F)NCC(F)(F)F)NC(=O)C)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCNC(=NCC(F)(F)F)NCC(F)(F)F)NC(=O)C)O

InChI

InChI=1S/C55H79F6N15O12S2/c1-29(77)43(45(63)81)75-51(87)41(26-90)74-52(88)44(30(2)78)76-47(83)37(17-9-11-19-62)71-49(85)39(22-33-23-65-35-16-8-7-15-34(33)35)73-48(84)38(21-32-13-5-4-6-14-32)72-50(86)40(25-89)70-42(80)24-66-46(82)36(69-31(3)79)18-10-12-20-64-53(67-27-54(56,57)58)68-28-55(59,60)61/h4-8,13-16,23,29-30,36-41,43-44,65,77-78,89-90H,9-12,17-22,24-28,62H2,1-3H3,(H2,63,81)(H,66,82)(H,69,79)(H,70,80)(H,71,85)(H,72,86)(H,73,84)(H,74,88)(H,75,87)(H,76,83)(H2,64,67,68)/t29-,30-,36+,37+,38+,39-,40+,41+,43+,44+/m1/s1