(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]propanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[16-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-[[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,16-dioxohexadecyl]amino]-3-(4-aminophenyl)-1-oxopropyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[16-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-benzyl]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-keto-hexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenyl-propionic acid Formula: C59H77I4N7O11 MolecularWeight: 1567.90086

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)C(=O)N)NC(=O)C(C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)NC(CC3=CC=C(C=C3)N)C(=O)NC(CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC3=CC=C(C=C3)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C59H77I4N7O11/c1-35(2)27-47(56(76)67-46(55(65)75)32-39-28-44(62)54(45(63)29-39)81-41-33-42(60)53(74)43(61)34-41)68-58(78)52(36(3)71)70-51(73)22-18-13-11-9-7-5-4-6-8-10-12-17-21-50(72)66-48(30-38-23-25-40(64)26-24-38)57(77)69-49(59(79)80)31-37-19-15-14-16-20-37/h14-16,19-20,23-26,28-29,33-36,46-49,52,71,74H,4-13,17-18,21-22,27,30-32,64H2,1-3H3,(H2,65,75)(H,66,72)(H,67,76)(H,68,78)(H,69,77)(H,70,73)(H,79,80)/t36?,46-,47-,48-,49-,52-/m0/s1