(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-valeric acid Formula: C36H62N12O10S MolecularWeight: 855.01688

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC2=CN=CN2)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)C(C(C)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)N)O

InChI

InChI=1S/C36H62N12O10S/c1-18(2)14-25(35(57)58)46-29(51)22(8-6-11-41-36(38)39)43-31(53)26-9-7-12-48(26)34(56)24(15-21-16-40-17-42-21)45-30(52)23(10-13-59-5)44-33(55)28(20(4)50)47-32(54)27(37)19(3)49/h16-20,22-28,49-50H,6-15,37H2,1-5H3,(H,40,42)(H,43,53)(H,44,55)(H,45,52)(H,46,51)(H,47,54)(H,57,58)(H4,38,39,41)/t19-,20-,22+,23+,24+,25+,26+,27+,28+/m1/s1