(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-3-hydroxy-butyric acid Formula: C58H93N17O20 MolecularWeight: 1348.46092

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)O

InChI

InChI=1S/C58H93N17O20/c1-26(2)22-36(69-49(86)37(24-42(61)82)68-47(84)33(59)23-31-13-15-32(80)16-14-31)48(85)67-35(17-18-41(60)81)56(93)75-21-8-11-39(75)51(88)71-44(29(5)78)54(91)72-43(28(4)77)53(90)70-38(25-76)50(87)65-27(3)46(83)66-34(10-7-19-64-58(62)63)55(92)74-20-9-12-40(74)52(89)73-45(30(6)79)57(94)95/h13-16,26-30,33-40,43-45,76-80H,7-12,17-25,59H2,1-6H3,(H2,60,81)(H2,61,82)(H,65,87)(H,66,83)(H,67,85)(H,68,84)(H,69,86)(H,70,90)(H,71,88)(H,72,91)(H,73,89)(H,94,95)(H4,62,63,64)/t27-,28+,29+,30+,33-,34-,35-,36-,37-,38-,39-,40-,43-,44-,45-/m0/s1