(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-mercapto-propionic acid Formula: C58H69N13O10S2 MolecularWeight: 1172.37956

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CS)C(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CS)N

Isomeric SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CS)N

InChI

InChI=1S/C58H69N13O10S2/c59-21-11-10-20-44(68-56(78)47(69-52(74)40(60)31-82)24-35-27-62-42-18-8-5-15-38(35)42)53(75)64-29-50(72)66-45(22-33-12-2-1-3-13-33)54(76)65-30-51(73)67-46(23-34-26-61-41-17-7-4-14-37(34)41)55(77)70-48(57(79)71-49(32-83)58(80)81)25-36-28-63-43-19-9-6-16-39(36)43/h1-9,12-19,26-28,40,44-49,61-63,82-83H,10-11,20-25,29-32,59-60H2,(H,64,75)(H,65,76)(H,66,72)(H,67,73)(H,68,78)(H,69,74)(H,70,77)(H,71,79)(H,80,81)/t40-,44-,45-,46-,47-,48-,49-/m0/s1