(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-butyric acid Formula: C64H110N14O16S MolecularWeight: 1363.7074

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C64H110N14O16S/c1-15-37(12)51(77-53(82)40(66)24-26-95-14)62(91)71-43(28-33(4)5)56(85)74-48(34(6)7)61(90)72-44(29-39-21-17-16-18-22-39)57(86)78-52(38(13)80)63(92)75-49(35(8)9)60(89)68-41(23-19-20-25-65)54(83)69-42(27-32(2)3)55(84)73-46(31-79)59(88)70-45(30-47(67)81)58(87)76-50(36(10)11)64(93)94/h16-18,21-22,32-38,40-46,48-52,79-80H,15,19-20,23-31,65-66H2,1-14H3,(H2,67,81)(H,68,89)(H,69,83)(H,70,88)(H,71,91)(H,72,90)(H,73,84)(H,74,85)(H,75,92)(H,76,87)(H,77,82)(H,78,86)(H,93,94)/t37-,38+,40-,41-,42-,43-,44-,45-,46-,48-,49-,50-,51-,52-/m0/s1