(3S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-sulfooxy-butanoyl]-[(2S)-2-azanyl-3-(4-nitrophenyl)propanoyl]amino]-3-[2-[[(2R)-2-azanyl-3-(3-iodanyl-4-oxidanyl-phenyl)propanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxidanylidene-4-sulfooxy-butanoyl]-[(2S)-2-azanyl-3-(4-nitrophenyl)propanoyl]amino]-3-[2-[[(2R)-2-azanyl-3-(3-iodanyl-4-oxidanyl-phenyl)propanoyl]amino]ethanoylamino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[2-[[(2R)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoyl]amino]acetyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxy-butanoyl]-[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2R)-2-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1,4-dioxo-4-sulfooxybutyl]-[(2S)-2-amino-3-(4-nitrophenyl)-1-oxopropyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[2-[[(2R)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]acetyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxo-4-sulfooxybutanoyl]-[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2R)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoyl]amino]acetyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-keto-4-sulfoxy-butanoyl]-[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-4-keto-butyric acid Formula: C62H76IN13O21S MolecularWeight: 1498.31081

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CC(=O)OS(=O)(=O)O)C(=O)N(C(=O)C(CC3=CC=C(C=C3)[N+](=O)[O-])N)C(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC4=CC(=C(C=C4)O)I)N)NC(=O)C(CC5=CC=C(C=C5)O)N

Isomeric SMILES

CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N(C(=O)[C@H](CC3=CC=C(C=C3)[N+](=O)[O-])N)C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CC4=CC(=C(C=C4)O)I)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

InChI

InChI=1S/C62H76IN13O21S/c1-3-5-10-45(72-56(85)42(65)24-34-15-20-38(77)21-16-34)57(86)69-32-51(79)70-47(27-36-30-67-44-12-8-7-9-39(36)44)59(88)73-46(11-6-4-2)58(87)74-49(29-54(83)97-98(94,95)96)62(91)75(60(89)43(66)25-33-13-18-37(19-14-33)76(92)93)61(90)48(28-53(81)82)71-52(80)31-68-55(84)41(64)26-35-17-22-50(78)40(63)23-35/h7-9,12-23,30,41-43,45-49,67,77-78H,3-6,10-11,24-29,31-32,64-66H2,1-2H3,(H,68,84)(H,69,86)(H,70,79)(H,71,80)(H,72,85)(H,73,88)(H,74,87)(H,81,82)(H,94,95,96)/t41-,42+,43+,45+,46+,47+,48+,49+/m1/s1