(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-butyric acid Formula: C58H78N14O14 MolecularWeight: 1195.32532

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C58H78N14O14/c1-30(2)49(58(85)86)71-54(81)42(20-22-47(62)76)67-56(83)45(26-34-28-64-40-14-7-5-11-37(34)40)69-55(82)43(24-32-15-17-35(74)18-16-32)68-53(80)41(19-21-46(61)75)66-48(77)29-65-52(79)44(25-33-27-63-39-13-6-4-10-36(33)39)70-57(84)50(31(3)73)72-51(78)38(60)12-8-9-23-59/h4-7,10-11,13-18,27-28,30-31,38,41-45,49-50,63-64,73-74H,8-9,12,19-26,29,59-60H2,1-3H3,(H2,61,75)(H2,62,76)(H,65,79)(H,66,77)(H,67,83)(H,68,80)(H,69,82)(H,70,84)(H,71,81)(H,72,78)(H,85,86)/t31-,38+,41+,42+,43+,44+,45+,49+,50+/m1/s1