(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(aminocarbonylamino)-3-(3-iodanyl-4-oxidanyl-phenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(aminocarbonylamino)-3-(3-iodanyl-4-oxidanyl-phenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxy-3-iodo-phenyl)-2-ureido-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(carbamoylamino)-3-(4-hydroxy-3-iodophenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(carbamoylamino)-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-hydroxy-3-iodo-phenyl)-2-ureido-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propionic acid Formula: C64H78IN13O13S2 MolecularWeight: 1428.41789

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)N)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CS)NC(=O)C(CC6=CC(=C(C=C6)O)I)NC(=O)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CS)NC(=O)[C@H](CC6=CC(=C(C=C6)O)I)NC(=O)N)O

InChI

InChI=1S/C64H78IN13O13S2/c1-35(79)54(62(88)74-48(28-37-14-6-3-7-15-37)58(84)76-52(34-93)63(89)90)78-55(81)45(18-10-11-25-66)70-60(86)50(31-40-32-69-44-17-9-8-16-42(40)44)73-57(83)47(29-38-19-22-41(67)23-20-38)71-56(82)46(27-36-12-4-2-5-13-36)72-61(87)51(33-92)75-59(85)49(77-64(68)91)30-39-21-24-53(80)43(65)26-39/h2-9,12-17,19-24,26,32,35,45-52,54,69,79-80,92-93H,10-11,18,25,27-31,33-34,66-67H2,1H3,(H,70,86)(H,71,82)(H,72,87)(H,73,83)(H,74,88)(H,75,85)(H,76,84)(H,78,81)(H,89,90)(H3,68,77,91)/t35-,45+,46+,47+,48+,49+,50+,51+,52+,54+/m1/s1