[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxidanylidene-2-propan-2-yl-heptanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] 4-[(Z)-N-[2-(2-bromanylethanoylamino)ethanoylamino]-C-methyl-carbonimidoyl]benzoate

Systemtic Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxidanylidene-2-propan-2-yl-heptanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] 4-[(Z)-N-[2-(2-bromanylethanoylamino)ethanoylamino]-C-methyl-carbonimidoyl]benzoate Openeye Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-2-isopropyl-6-methyl-4-oxo-heptanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] 4-[(Z)-N-[[2-[(2-bromoacetyl)amino]acetyl]amino]-C-methyl-carbonimidoyl]benzoate CAS Name: 4-[(1Z)-1-[[2-[(2-bromo-1-oxoethyl)amino]-1-oxoethyl]hydrazinylidene]ethyl]benzoic acid [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-1,4-dioxo-2-propan-2-ylheptyl]-methylamino]-3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-3-methoxy-2-methyl-1-oxopropyl]amino]-1-phenylpropyl] ester IUPAC Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[(Z)-N-[[2-[(2-bromoacetyl)amino]acetyl]amino]-C-methylcarbonimidoyl]benzoate Traditional Name: 4-[(Z)-N-[[2-[(2-bromoacetyl)amino]acetyl]amino]-C-methyl-carbonimidoyl]benzoic acid [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-2-isopropyl-4-keto-6-methyl-heptanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] ester Formula: C54H82BrN7O10 MolecularWeight: 1069.17378

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)C(=NNC(=O)CNC(=O)CBr)C)OC)OC)N(C)C(=O)C(CC(=O)C(C(C)C)N(C)C)C(C)C

Isomeric SMILES

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)/C(=N\NC(=O)CNC(=O)CBr)/C)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C

InChI

InChI=1S/C54H82BrN7O10/c1-15-34(6)49(61(12)53(68)41(32(2)3)28-43(63)48(33(4)5)60(10)11)44(70-13)29-47(66)62-27-19-22-42(62)50(71-14)35(7)52(67)57-37(9)51(39-20-17-16-18-21-39)72-54(69)40-25-23-38(24-26-40)36(8)58-59-46(65)31-56-45(64)30-55/h16-18,20-21,23-26,32-35,37,41-42,44,48-51H,15,19,22,27-31H2,1-14H3,(H,56,64)(H,57,67)(H,59,65)/b58-36-/t34-,35+,37+,41-,42-,44+,48-,49-,50+,51+/m0/s1