(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,11aR)-6-(1H-imidazol-5-ylmethyl)-4,7-bis(oxidanylidene)-9-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-2,3,5,6,9,10,11,11a-octahydropyrrolo[2,1-b][1,3,6]thiadiazonin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-azanyl-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,11aR)-6-(1H-imidazol-5-ylmethyl)-4,7-bis(oxidanylidene)-9-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-2,3,5,6,9,10,11,11a-octahydropyrrolo[2,1-b][1,3,6]thiadiazonin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-azanyl-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(3R,6S,9S,11aR)-9-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[2,1-b][1,3,6]thiadiazonin-3-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-3-amino-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,11aR)-9-[[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[2,1-b][1,3,6]thiadiazonin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,11aR)-9-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[2,1-b][1,3,6]thiadiazonin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(3R,6S,9S,11aR)-9-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]-6-(1H-imidazol-5-ylmethyl)-4,7-diketo-2,3,5,6,9,10,11,11a-octahydropyrrolo[2,1-b][1,3,6]thiadiazonin-3-yl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-3-amino-4-keto-butyric acid Formula: C47H63N13O12S MolecularWeight: 1034.14802

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC2CSC3CCC(N3C(=O)C(NC2=O)CC4=CN=CN4)C(=O)NC(CC5=CC=CC=C5)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CS[C@@H]3CC[C@H](N3C(=O)[C@@H](NC2=O)CC4=CN=CN4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C47H63N13O12S/c1-24(2)38(59-40(65)30(9-6-16-52-47(49)50)54-39(64)29(48)20-37(62)63)44(69)55-31(17-26-10-12-28(61)13-11-26)41(66)58-34-22-73-36-15-14-35(43(68)57-33(46(71)72)18-25-7-4-3-5-8-25)60(36)45(70)32(56-42(34)67)19-27-21-51-23-53-27/h3-5,7-8,10-13,21,23-24,29-36,38,61H,6,9,14-20,22,48H2,1-2H3,(H,51,53)(H,54,64)(H,55,69)(H,56,67)(H,57,68)(H,58,66)(H,59,65)(H,62,63)(H,71,72)(H4,49,50,52)/t29-,30-,31-,32-,33-,34-,35-,36+,38-/m0/s1