(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1,4-dioxobutyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-valeric acid Formula: C67H89N15O19 MolecularWeight: 1408.51266

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)N

InChI

InChI=1S/C67H89N15O19/c1-34(2)22-43(68)57(90)74-46(24-36-11-15-40(85)16-12-36)59(92)77-49(27-39-30-70-33-72-39)62(95)81-53(32-84)66(99)82-21-7-10-54(82)65(98)80-52(31-83)64(97)75-47(25-37-13-17-41(86)18-14-37)60(93)76-48(26-38-29-71-44-9-6-5-8-42(38)44)61(94)73-45(19-20-56(88)89)58(91)78-50(28-55(69)87)63(96)79-51(67(100)101)23-35(3)4/h5-6,8-9,11-18,29-30,33-35,43,45-54,71,83-86H,7,10,19-28,31-32,68H2,1-4H3,(H2,69,87)(H,70,72)(H,73,94)(H,74,90)(H,75,97)(H,76,93)(H,77,92)(H,78,91)(H,79,96)(H,80,98)(H,81,95)(H,88,89)(H,100,101)/t43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1