(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-4-guanidino-1-[[(1S)-3-hydroxy-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-hydroxy-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-hydroxy-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-4-guanidino-1-[[(1S)-3-hydroxy-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-keto-propyl]carbamoyl]butyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-(methylthio)propyl]amino]-2-keto-1-methylol-ethyl]amino]-4-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-keto-valeric acid Formula: C37H63N13O17S3 MolecularWeight: 1058.16802

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CS)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C37H63N13O17S3/c1-15(52)27(50-28(58)16(38)13-68)35(65)45-18(5-6-25(54)55)30(60)48-22(12-51)34(64)44-19(7-9-70-2)31(61)46-20(10-24(39)53)32(62)43-17(4-3-8-42-37(40)41)29(59)47-21(11-26(56)57)33(63)49-23(14-69)36(66)67/h15-23,27,51-52,68-69H,3-14,38H2,1-2H3,(H2,39,53)(H,43,62)(H,44,64)(H,45,65)(H,46,61)(H,47,59)(H,48,60)(H,49,63)(H,50,58)(H,54,55)(H,56,57)(H,66,67)(H4,40,41,42)/t15-,16+,17+,18+,19+,20+,21+,22+,23+,27+/m1/s1