(1S,2S)-2-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propanoyl]amino]-1-phenyl-ethyl]carbamoyl]cyclopropane-1-carboxylic acid

Systemtic Name: (1S,2S)-2-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propanoyl]amino]-1-phenyl-ethyl]carbamoyl]cyclopropane-1-carboxylic acid Openeye Name: (1S,2S)-2-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propanoyl]amino]-1-phenyl-ethyl]carbamoyl]cyclopropanecarboxylic acid CAS Name: (1S,2S)-2-[[[(1R)-2-[[(2R)-2-[[2-adamantyloxy(oxo)methyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropyl]amino]-1-phenylethyl]amino]-oxomethyl]-1-cyclopropanecarboxylic acid IUPAC Name: (1S,2S)-2-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid Traditional Name: (1S,2S)-2-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propanoyl]amino]-1-phenyl-ethyl]carbamoyl]cyclopropanecarboxylic acid Formula: C36H42N4O6 MolecularWeight: 626.74188

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)C4CC4C(=O)O)NC(=O)OC5C6CC7CC(C6)CC5C7

Isomeric SMILES

C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)[C@H]4C[C@@H]4C(=O)O)NC(=O)OC5C6CC7CC(C6)CC5C7

InChI

InChI=1S/C36H42N4O6/c1-36(17-25-18-37-29-10-6-5-9-26(25)29,40-35(45)46-31-23-12-20-11-21(14-23)15-24(31)13-20)34(44)38-19-30(22-7-3-2-4-8-22)39-32(41)27-16-28(27)33(42)43/h2-10,18,20-21,23-24,27-28,30-31,37H,11-17,19H2,1H3,(H,38,44)(H,39,41)(H,40,45)(H,42,43)/t20?,21?,23?,24?,27-,28-,30-,31?,36+/m0/s1