[(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S,3R)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]-[bis(azanyl)methylidene]azanium

Systemtic Name: [(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S,3R)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentyl]-[bis(azanyl)methylidene]azanium Openeye Name: [(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium CAS Name: [(4S)-4-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-ammonio-3-methyl-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)ammonium IUPAC Name: [(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium Traditional Name: [(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-ammonio-3-methyl-butanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]prolyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-carboxy-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-hydroxy-propyl]amino]-5-keto-pentyl]-(diaminomethylene)ammonium Formula: C45H84N12O11S+2 MolecularWeight: 1001.28726

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C(C)C)[NH3+]

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C(C)C)[NH3+])O

InChI

InChI=1S/C45H82N12O11S/c1-22(2)20-30(38(61)54-31(44(67)68)21-23(3)4)53-41(64)34(25(7)8)55-42(65)35(27(10)58)56-37(60)28(14-12-17-49-45(47)48)51-39(62)32-15-13-18-57(32)43(66)26(9)50-36(59)29(16-19-69-11)52-40(63)33(46)24(5)6/h22-35,58H,12-21,46H2,1-11H3,(H,50,59)(H,51,62)(H,52,63)(H,53,64)(H,54,61)(H,55,65)(H,56,60)(H,67,68)(H4,47,48,49)/p+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1