(2R)-2-[[(3R,6R,9R,12R,15R)-6-[(6-chloranyl-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentakis(oxidanylidene)-3-(phenylmethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenyl-propanoic acid

Systemtic Name: (2R)-2-[[(3R,6R,9R,12R,15R)-6-[(6-chloranyl-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentakis(oxidanylidene)-3-(phenylmethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenyl-propanoic acid Openeye Name: (2R)-2-[[(3R,6R,9R,12R,15R)-3-benzyl-6-[(6-chloro-1H-indol-3-yl)methyl]-9,12-diisobutyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenyl-propanoic acid CAS Name: (2R)-2-[[[[(3R,6R,9R,12R,15R)-6-[(6-chloro-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(phenylmethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]amino]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: (2R)-2-[[(3R,6R,9R,12R,15R)-3-benzyl-6-[(6-chloro-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid Traditional Name: (2R)-2-[[(3R,6R,9R,12R,15R)-3-benzyl-6-[(6-chloro-1H-indol-3-yl)methyl]-9,12-diisobutyl-2,5,8,11,14-pentaketo-7-methyl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenyl-propionic acid Formula: C49H63ClN8O8 MolecularWeight: 927.52632

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CC3=CC=CC=C3)CC4=CNC5=C4C=CC(=C5)Cl)C)CC(C)C

Isomeric SMILES

CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@H](CC2=CC=CC=C2)C(=O)O)CC3=CC=CC=C3)CC4=CNC5=C4C=CC(=C5)Cl)C)CC(C)C

InChI

InChI=1S/C49H63ClN8O8/c1-29(2)22-38-45(61)55-40(23-30(3)4)47(63)58(5)42(26-33-28-52-37-27-34(50)19-20-35(33)37)46(62)54-39(24-31-14-8-6-9-15-31)43(59)51-21-13-12-18-36(44(60)53-38)56-49(66)57-41(48(64)65)25-32-16-10-7-11-17-32/h6-11,14-17,19-20,27-30,36,38-42,52H,12-13,18,21-26H2,1-5H3,(H,51,59)(H,53,60)(H,54,62)(H,55,61)(H,64,65)(H2,56,57,66)/t36-,38-,39-,40-,41-,42-/m1/s1