(2S,3S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-(2-azanylethanoylamino)-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid

Systemtic Name: (2S,3S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-(2-azanylethanoylamino)-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-amino-1-oxoethyl)amino]-1,5-dioxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-(glycylamino)-5-keto-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-valeric acid Formula: C59H102N16O22 MolecularWeight: 1387.53518

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)CN

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)CN

InChI

InChI=1S/C59H102N16O22/c1-11-30(8)47(59(96)97)74-54(91)37(22-27(2)3)67-41(80)24-64-56(93)48(32(10)77)75-55(92)38(26-76)71-57(94)46(29(6)7)73-58(95)45(28(4)5)72-42(81)25-63-49(86)31(9)65-50(87)33(14-12-13-21-60)68-52(89)35(16-19-43(82)83)70-53(90)36(17-20-44(84)85)69-51(88)34(15-18-39(62)78)66-40(79)23-61/h27-38,45-48,76-77H,11-26,60-61H2,1-10H3,(H2,62,78)(H,63,86)(H,64,93)(H,65,87)(H,66,79)(H,67,80)(H,68,89)(H,69,88)(H,70,90)(H,71,94)(H,72,81)(H,73,95)(H,74,91)(H,75,92)(H,82,83)(H,84,85)(H,96,97)/t30-,31-,32+,33-,34-,35-,36-,37-,38-,45-,46-,47-,48-/m0/s1