(4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-4-azanyl-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-4-azanyl-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-[[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-hydroxy-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1S)-1-carboxy-3-(methylthio)propyl]carbamoyl]-3-keto-propyl]carbamoyl]pentyl]carbamoyl]-3-hydroxy-3-keto-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]prolyl]amino]-5-keto-valeric acid Formula: C49H79N13O19S MolecularWeight: 1186.29226

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)N

InChI

InChI=1S/C49H79N13O19S/c1-24(2)20-31(60-42(73)27(12-14-37(65)66)55-45(76)33-9-6-18-62(33)48(79)32(23-39(69)70)59-40(71)25(51)11-13-35(52)63)47(78)61-17-7-10-34(61)46(77)58-30(22-38(67)68)44(75)54-26(8-4-5-16-50)41(72)57-29(21-36(53)64)43(74)56-28(49(80)81)15-19-82-3/h24-34H,4-23,50-51H2,1-3H3,(H2,52,63)(H2,53,64)(H,54,75)(H,55,76)(H,56,74)(H,57,72)(H,58,77)(H,59,71)(H,60,73)(H,65,66)(H,67,68)(H,69,70)(H,80,81)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1