(3S)-3-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3R)-3-hydroxy-1-[(2S)-2-[[[(2S)-1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3R)-3-hydroxy-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-(methylthio)propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C42H71N17O15S MolecularWeight: 1086.18304

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)N)O

InChI

InChI=1S/C42H71N17O15S/c1-20(62)31(39(72)59-12-5-8-29(59)38(71)54-25(40(73)74)9-13-75-2)58-34(67)24(7-4-11-50-42(46)47)53-37(70)28(18-61)57-35(68)26(14-21-16-48-19-51-21)55-36(69)27(15-30(63)64)56-33(66)23(6-3-10-49-41(44)45)52-32(65)22(43)17-60/h16,19-20,22-29,31,60-62H,3-15,17-18,43H2,1-2H3,(H,48,51)(H,52,65)(H,53,70)(H,54,71)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,63,64)(H,73,74)(H4,44,45,49)(H4,46,47,50)/t20-,22+,23+,24+,25+,26+,27+,28+,29+,31+/m1/s1