(3S)-4-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-hydroxy-3-keto-propyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-4-keto-butyric acid Formula: C49H67N11O18 MolecularWeight: 1098.11918

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N)O

InChI

InChI=1S/C49H67N11O18/c1-23(2)16-29(53-45(73)34(22-39(67)68)58-47(75)35-10-7-15-60(35)48(76)28(50)17-26-11-13-27(62)14-12-26)41(69)55-31(19-36(51)63)43(71)54-30(18-25-8-5-4-6-9-25)42(70)57-33(21-38(65)66)44(72)56-32(20-37(52)64)46(74)59-40(24(3)61)49(77)78/h4-6,8-9,11-14,23-24,28-35,40,61-62H,7,10,15-22,50H2,1-3H3,(H2,51,63)(H2,52,64)(H,53,73)(H,54,71)(H,55,69)(H,56,72)(H,57,70)(H,58,75)(H,59,74)(H,65,66)(H,67,68)(H,77,78)/t24-,28+,29+,30+,31+,32+,33+,34+,35+,40+/m1/s1