(2S)-2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoylamino]phenyl]sulfonylpyrrolidin-2-yl]carbonylamino]-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoylamino]phenyl]sulfonylpyrrolidin-2-yl]carbonylamino]-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[3-[[2-(tert-butoxycarbonylamino)acetyl]amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(1-piperidyl)ethoxy]phenyl]propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[3-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxoethyl]amino]phenyl]sulfonyl-2-pyrrolidinyl]-oxomethyl]amino]-3-[4-[2-(1-piperidinyl)ethoxy]phenyl]propanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid Traditional Name: (2S)-2-[[(2S)-1-[3-[[2-(tert-butoxycarbonylamino)acetyl]amino]phenyl]sulfonylprolyl]amino]-3-[4-(2-piperidinoethoxy)phenyl]propionic acid Formula: C34H47N5O9S MolecularWeight: 701.83008

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCC(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)OCCN4CCCCC4)C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)NCC(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)OCCN4CCCCC4)C(=O)O

InChI

InChI=1S/C34H47N5O9S/c1-34(2,3)48-33(44)35-23-30(40)36-25-9-7-10-27(22-25)49(45,46)39-18-8-11-29(39)31(41)37-28(32(42)43)21-24-12-14-26(15-13-24)47-20-19-38-16-5-4-6-17-38/h7,9-10,12-15,22,28-29H,4-6,8,11,16-21,23H2,1-3H3,(H,35,44)(H,36,40)(H,37,41)(H,42,43)/t28-,29-/m0/s1