(3S)-3-[2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-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]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-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]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)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-hydroxyphenyl)-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-hydroxyphenyl)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-hydroxyphenyl)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: C62H77N13O21S MolecularWeight: 1372.41428

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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)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)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

InChI

InChI=1S/C62H77N13O21S/c1-3-5-10-46(71-56(84)43(64)26-36-17-23-40(77)24-18-36)57(85)68-33-51(78)69-48(28-37-31-66-45-12-8-7-9-41(37)45)59(87)72-47(11-6-4-2)58(86)73-50(30-54(82)96-97(93,94)95)62(90)74(60(88)44(65)27-34-13-19-38(20-14-34)75(91)92)61(89)49(29-53(80)81)70-52(79)32-67-55(83)42(63)25-35-15-21-39(76)22-16-35/h7-9,12-24,31,42-44,46-50,66,76-77H,3-6,10-11,25-30,32-33,63-65H2,1-2H3,(H,67,83)(H,68,85)(H,69,78)(H,70,79)(H,71,84)(H,72,87)(H,73,86)(H,80,81)(H,93,94,95)/t42-,43+,44+,46+,47+,48+,49+,50+/m1/s1