sodium 4-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-[[(2S)-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanylidene-propyl]benzenesulfonate

Systemtic Name: sodium 4-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-[[(2S)-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanylidene-propyl]benzenesulfonate Openeye Name: sodium 4-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-[[(1S)-1-carboxy-3-methyl-butyl]amino]-3-oxo-propyl]benzenesulfonate CAS Name: sodium 4-[(2S)-2-[[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-[[(2S)-1-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]benzenesulfonate IUPAC Name: sodium 4-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[[(2S)-1-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]benzenesulfonate Traditional Name: sodium 4-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]prolyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-[[(1S)-1-carboxy-3-methyl-butyl]amino]-3-keto-propyl]besylate Formula: C57H86N9NaO13S MolecularWeight: 1160.40001

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)NC(CC(C)C)C(=O)O)N.[Na+]

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O)N.[Na+]

InChI

InChI=1S/C57H87N9O13S.Na/c1-11-35(9)46(58)53(71)64-48(36(10)12-2)54(72)61-40(28-32(3)4)51(69)63-47(34(7)8)56(74)66-27-17-21-45(66)55(73)65-26-16-20-44(65)52(70)60-42(30-37-18-14-13-15-19-37)49(67)59-41(50(68)62-43(57(75)76)29-33(5)6)31-38-22-24-39(25-23-38)80(77,78)79;/h13-15,18-19,22-25,32-36,40-48H,11-12,16-17,20-21,26-31,58H2,1-10H3,(H,59,67)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H,75,76)(H,77,78,79);/q;+1/p-1/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-;/m0./s1