(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-3-[(2S,3R,4R,5R,6R)-3-(ethanethioylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]amino]-3-[(2S,3R,4R,5R,6R)-3-(ethanethioylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-butan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1-[[(1S,2R)-1-[[2-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]-2-[(2S,3R,4R,5R,6R)-3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[[(2-amino-2-oxoethyl)amino]-oxomethyl]-1-pyrrolidinyl]-2-oxoethyl]amino]-3-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(1-sulfanylideneethylamino)-2-oxanyl]oxy]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[2-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-[(2S,3R,4R,5R,6R)-3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1-[[(1S,2R)-1-[[2-[(2S)-2-[(2-amino-2-keto-ethyl)carbamoyl]pyrrolidino]-2-keto-ethyl]carbamoyl]-2-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-methylol-3-(thioacetylamino)tetrahydropyran-2-yl]oxy-propyl]carbamoyl]-4-keto-butyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-valeric acid Formula: C42H69N11O17S MolecularWeight: 1032.12576

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)OC1C(C(C(C(O1)CO)O)O)NC(=S)C)C(=O)NCC(=O)N2CCCC2C(=O)NCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=S)C

InChI

InChI=1S/C42H69N11O17S/c1-18(2)14-25(51-37(64)23(48-21(5)55)10-12-31(59)60)39(66)47-19(3)36(63)50-24(9-11-28(43)56)38(65)52-32(20(4)69-42-33(49-22(6)71)35(62)34(61)27(17-54)70-42)41(68)46-16-30(58)53-13-7-8-26(53)40(67)45-15-29(44)57/h18-20,23-27,32-35,42,54,61-62H,7-17H2,1-6H3,(H2,43,56)(H2,44,57)(H,45,67)(H,46,68)(H,47,66)(H,48,55)(H,49,71)(H,50,63)(H,51,64)(H,52,65)(H,59,60)/t19-,20+,23-,24-,25-,26-,27+,32-,33+,34-,35+,42-/m0/s1