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

Systemtic Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetic acid Formula: C62H84N14O14S2 MolecularWeight: 1313.54576

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC4=CN=CN4)NC(=O)C(CCSC)NC(=O)C(CC5=CC=C(C=C5)O)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

InChI

InChI=1S/C62H84N14O14S2/c1-34(2)24-47(73-62(90)51(32-77)76-54(82)36(4)69-60(88)50(28-40-30-64-33-67-40)75-57(85)45(20-22-91-5)70-55(83)43(63)25-38-16-18-41(78)19-17-38)61(89)71-46(21-23-92-6)58(86)74-49(27-39-29-65-44-15-11-10-14-42(39)44)59(87)68-35(3)53(81)72-48(56(84)66-31-52(79)80)26-37-12-8-7-9-13-37/h7-19,29-30,33-36,43,45-51,65,77-78H,20-28,31-32,63H2,1-6H3,(H,64,67)(H,66,84)(H,68,87)(H,69,88)(H,70,83)(H,71,89)(H,72,81)(H,73,90)(H,74,86)(H,75,85)(H,76,82)(H,79,80)/t35-,36-,43-,45-,46-,47-,48-,49-,50-,51-/m0/s1