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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-methyl-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]prolyl]amino]propanoyl]amino]propionic acid Formula: C49H80N14O13S2 MolecularWeight: 1137.3755

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)N)O

InChI

InChI=1S/C49H80N14O13S2/c1-25(2)37(61-42(69)32(17-21-77-6)58-41(68)31(15-11-19-54-49(52)53)57-40(67)30(50)23-29-13-9-8-10-14-29)45(72)59-33(18-22-78-7)43(70)62-38(28(5)64)46(73)60-34(24-36(51)65)47(74)63-20-12-16-35(63)44(71)55-26(3)39(66)56-27(4)48(75)76/h8-10,13-14,25-28,30-35,37-38,64H,11-12,15-24,50H2,1-7H3,(H2,51,65)(H,55,71)(H,56,66)(H,57,67)(H,58,68)(H,59,72)(H,60,73)(H,61,69)(H,62,70)(H,75,76)(H4,52,53,54)/t26-,27-,28+,30-,31-,32-,33-,34-,35-,37-,38-/m0/s1