(3S)-3-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]- Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]hexanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-1,4-dioxobutyl]amino]-3-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]hexanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]amino]-4-keto-butyric acid Formula: C62H105N21O21 MolecularWeight: 1480.6252

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCCCN)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C62H105N21O21/c1-7-31(6)50(61(102)81-40(22-46(68)87)58(99)77-37(19-30(4)5)55(96)80-42(24-49(90)91)59(100)82-43(27-84)62(103)104)83-60(101)41(23-47(69)88)78-53(94)34(13-9-11-17-64)74-57(98)39(21-45(67)86)79-54(95)36(18-29(2)3)73-48(89)26-71-52(93)35(14-15-44(66)85)75-56(97)38(20-32-25-70-28-72-32)76-51(92)33(65)12-8-10-16-63/h25,28-31,33-43,50,84H,7-24,26-27,63-65H2,1-6H3,(H2,66,85)(H2,67,86)(H2,68,87)(H2,69,88)(H,70,72)(H,71,93)(H,73,89)(H,74,98)(H,75,97)(H,76,92)(H,77,99)(H,78,94)(H,79,95)(H,80,96)(H,81,102)(H,82,100)(H,83,101)(H,90,91)(H,103,104)/t31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-/m0/s1