(3S)-4-[[2-[[(2S)-3-azanyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1,5-bis(oxidanylidene)-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-[2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-4-oxidanylidene-butan

Systemtic Name: (3S)-4-[[2-[[(2S)-3-azanyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1,5-bis(oxidanylidene)-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-[2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-4-oxidanylidene-butan Openeye Name: (3S)-4-[[2-[[(1S)-2-amino-1-[[(1S)-2-methyl-1-[(2S)-2-[(3-methyl-1,5-dioxo-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl)carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]propyl]amino]-2-oxo-ethyl]amino]-3-[[2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxo-butanoyl]-methyl-amino]-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[2-[[(2S)-3-amino-1-[[(2S)-3-methyl-1-[(2S)-2-[[(3-methyl-1,5-dioxo-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl)amino]-oxomethyl]-1-pyrrolidinyl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-2-[[(E)-10-methyl-1-oxododec-3-enyl]amino]-1,4-dioxobutyl]-methylamino]-1,4-dioxobutyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[2-[[(2S)-3-amino-1-[[(2S)-3-methyl-1-[(2S)-2-[(3-methyl-1,5-dioxo-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-2-[[(E)-10-methyldodec-3-enoyl]amino]-4-oxobutanoyl]-methylamino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[2-[[(1S)-2-amino-1-[[(1S)-1-[(2S)-2-[(1,5-diketo-3-methyl-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl)carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]propyl]amino]-2-keto-ethyl]amino]-3-[[2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-4-keto-2-[[(E)-10-methyldodec-3-enoyl]amino]butanoyl]-methyl-amino]-4-keto-butanoyl]amino]-4-keto-butanoyl]amino]acetyl]amino]-4-keto-butyric acid Formula: C58H91N13O20 MolecularWeight: 1290.41824

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCCCCC=CCC(=O)NC(CC(=O)O)C(=O)N(C)C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC2C(NC(=O)C3CCCCN3C2=O)C

Isomeric SMILES

CCC(C)CCCCC/C=C/CC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C(C)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC2C(NC(=O)C3CCCCN3C2=O)C

InChI

InChI=1S/C58H91N13O20/c1-8-31(4)18-13-11-9-10-12-14-21-40(72)64-36(26-45(79)80)56(89)69(7)39(27-46(81)82)54(87)65-35(25-44(77)78)51(84)60-28-41(73)63-34(24-43(75)76)50(83)61-29-42(74)66-48(32(5)59)55(88)67-47(30(2)3)57(90)71-23-17-20-38(71)53(86)68-49-33(6)62-52(85)37-19-15-16-22-70(37)58(49)91/h12,14,30-39,47-49H,8-11,13,15-29,59H2,1-7H3,(H,60,84)(H,61,83)(H,62,85)(H,63,73)(H,64,72)(H,65,87)(H,66,74)(H,67,88)(H,68,86)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/b14-12+/t31?,32?,33?,34-,35-,36-,37?,38-,39-,47-,48-,49?/m0/s1