[2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] 4-[(E)-N-[3-(2-bromanylethanoylamino)propanoylamino]-C-methyl-carbonimidoyl]benzoate

Systemtic Name: [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] 4-[(E)-N-[3-(2-bromanylethanoylamino)propanoylamino]-C-methyl-carbonimidoyl]benzoate Openeye Name: [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] 4-[(E)-N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methyl-carbonimidoyl]benzoate CAS Name: 4-[(1E)-1-[[3-[(2-bromo-1-oxoethyl)amino]-1-oxopropyl]hydrazinylidene]ethyl]benzoic acid [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-3-methoxy-5-methyl-1-oxoheptyl]-2-pyrrolidinyl]-3-methoxy-2-methyl-1-oxopropyl]amino]-1-phenylpropyl] ester IUPAC Name: [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 4-[(E)-N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methylcarbonimidoyl]benzoate Traditional Name: 4-[(E)-N-[3-[(2-bromoacetyl)amino]propanoylamino]-C-methyl-carbonimidoyl]benzoic acid [2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-1-phenyl-propyl] ester Formula: C54H83BrN8O10 MolecularWeight: 1084.18842

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)CCNC(=O)CBr)C)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

Isomeric 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(=N/NC(=O)CCNC(=O)CBr)/C)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

InChI

InChI=1S/C54H83BrN8O10/c1-15-34(6)48(62(12)53(69)46(32(2)3)58-52(68)47(33(4)5)61(10)11)42(71-13)30-45(66)63-29-19-22-41(63)49(72-14)35(7)51(67)57-37(9)50(39-20-17-16-18-21-39)73-54(70)40-25-23-38(24-26-40)36(8)59-60-43(64)27-28-56-44(65)31-55/h16-18,20-21,23-26,32-35,37,41-42,46-50H,15,19,22,27-31H2,1-14H3,(H,56,65)(H,57,67)(H,58,68)(H,60,64)/b59-36+