(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxypropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propionic acid Formula: C59H105N19O19 MolecularWeight: 1384.5809

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N

InChI

InChI=1S/C59H105N19O19/c1-9-30(6)45(76-49(87)33(14-10-11-19-60)69-47(85)31(7)61)57(95)78-21-13-16-41(78)55(93)67-25-44(84)68-36(22-28(2)3)51(89)72-37(23-29(4)5)52(90)73-38(24-43(63)83)53(91)71-35(17-18-42(62)82)50(88)77-46(32(8)81)56(94)74-39(26-79)54(92)70-34(15-12-20-66-59(64)65)48(86)75-40(27-80)58(96)97/h28-41,45-46,79-81H,9-27,60-61H2,1-8H3,(H2,62,82)(H2,63,83)(H,67,93)(H,68,84)(H,69,85)(H,70,92)(H,71,91)(H,72,89)(H,73,90)(H,74,94)(H,75,86)(H,76,87)(H,77,88)(H,96,97)(H4,64,65,66)/t30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,45-,46-/m0/s1