tert-butyl (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-aminocarbonylpyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-(5-bromanyl-7-nitro-2,3-dihydroindol-1-yl)-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxidanylidene-pentanoate

Systemtic Name: tert-butyl (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-aminocarbonylpyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-(5-bromanyl-7-nitro-2,3-dihydroindol-1-yl)-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxidanylidene-pentanoate Openeye Name: tert-butyl (4S)-5-[[(1S)-3-(5-bromo-7-nitro-indolin-1-yl)-1-[[(1S,2S)-1-[[(1S,2R)-2-tert-butoxy-1-[[(1S)-1-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-oxo-propyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-pentanoate CAS Name: (4S)-5-[[(2S)-4-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-carbamoyl-1-pyrrolidinyl]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-5-oxopentanoic acid tert-butyl ester IUPAC Name: tert-butyl (4S)-5-[[(2S)-4-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate Traditional Name: (4S)-5-[[(1S)-3-(5-bromo-7-nitro-indolin-1-yl)-1-[[(1S,2S)-1-[[(1S,2R)-2-tert-butoxy-1-[[(1S)-1-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]propyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-keto-propyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-keto-valeric acid tert-butyl ester Formula: C60H80BrN9O14 MolecularWeight: 1231.2331

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)OC(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N)NC(=O)C(CC(=O)N2CCC3=CC(=CC(=C32)[N+](=O)[O-])Br)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](CC(=O)N2CCC3=CC(=CC(=C32)[N+](=O)[O-])Br)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

InChI

InChI=1S/C60H80BrN9O14/c1-12-33(4)49(55(76)67-50(34(5)83-59(6,7)8)56(77)65-48(32(2)3)57(78)68-26-17-22-44(68)52(62)73)66-54(75)43(30-46(71)69-27-25-35-28-36(61)29-45(51(35)69)70(80)81)63-53(74)42(23-24-47(72)84-60(9,10)11)64-58(79)82-31-41-39-20-15-13-18-37(39)38-19-14-16-21-40(38)41/h13-16,18-21,28-29,32-34,41-44,48-50H,12,17,22-27,30-31H2,1-11H3,(H2,62,73)(H,63,74)(H,64,79)(H,65,77)(H,66,75)(H,67,76)/t33-,34+,42-,43-,44-,48-,49-,50-/m0/s1