(3S)-3-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]pentanoyl]amino]-3-cyclopropyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]pentanoyl]amino]-3-cyclopropyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]pentanoyl]amino]-3-cyclopropyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoyl]amino]-4-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]-3-cyclopropyl-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-1,4-dioxobutyl]amino]-4-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanoyl]amino]-3-cyclopropylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]pentanoyl]amino]-3-cyclopropyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-keto-butanoyl]amino]-4-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C65H84N12O16 MolecularWeight: 1289.43326

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCCN)C(=O)NC(CC1CC1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)N

InChI

InChI=1S/C65H84N12O16/c1-36(2)55(68)63(90)69-44(15-9-27-66)56(83)70-46(31-39-17-18-39)59(86)75-50(32-40-19-23-42(78)24-20-40)64(91)77-28-10-16-52(77)62(89)74-47(30-38-13-7-4-8-14-38)58(85)71-45(29-37-11-5-3-6-12-37)57(84)72-48(34-53(67)80)60(87)73-49(35-54(81)82)61(88)76-51(65(92)93)33-41-21-25-43(79)26-22-41/h3-8,11-14,19-26,36,39,44-52,55,78-79H,9-10,15-18,27-35,66,68H2,1-2H3,(H2,67,80)(H,69,90)(H,70,83)(H,71,85)(H,72,84)(H,73,87)(H,74,89)(H,75,86)(H,76,88)(H,81,82)(H,92,93)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,55-/m0/s1