(4S)-5-[[(2S)-4-azanyl-1,4-bis(oxidanylidene)-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2S)-4-azanyl-1,4-bis(oxidanylidene)-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-3-amino-1-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-3-amino-1-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]-3-keto-propyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-valeric acid Formula: C62H89N11O16S MolecularWeight: 1276.49916

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C62H89N11O16S/c1-9-34(5)51(73-59(85)46(30-39-18-22-41(75)23-19-39)67-54(80)42(63)26-27-90-8)60(86)65-36(7)53(79)72-52(35(6)10-2)61(87)70-45(29-38-16-20-40(74)21-17-38)57(83)68-44(28-33(3)4)56(82)66-43(24-25-50(77)78)55(81)69-47(32-49(64)76)58(84)71-48(62(88)89)31-37-14-12-11-13-15-37/h11-23,33-36,42-48,51-52,74-75H,9-10,24-32,63H2,1-8H3,(H2,64,76)(H,65,86)(H,66,82)(H,67,80)(H,68,83)(H,69,81)(H,70,87)(H,71,84)(H,72,79)(H,73,85)(H,77,78)(H,88,89)/t34-,35-,36-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1