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

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-valeric acid Formula: C54H81N11O12S MolecularWeight: 1108.35244

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CN=CN3)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C54H81N11O12S/c1-9-32(6)44(52(74)62-42(54(76)77)23-31(4)5)64-51(73)43(28-66)63-49(71)40(25-35-18-14-11-15-19-35)59-48(70)39(24-34-16-12-10-13-17-34)60-50(72)41(26-36-27-56-29-57-36)61-53(75)45(33(7)67)65-47(69)38(20-21-78-8)58-46(68)37(55)22-30(2)3/h10-19,27,29-33,37-45,66-67H,9,20-26,28,55H2,1-8H3,(H,56,57)(H,58,68)(H,59,70)(H,60,72)(H,61,75)(H,62,74)(H,63,71)(H,64,73)(H,65,69)(H,76,77)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1