(2S)-2-[6-[[(2S)-2-[2-(1-adamantyl)ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonyl-hex-1-en-3-yl]amino]-1-oxidanylidene-pentan-2-yl]pentanamide

Systemtic Name: (2S)-2-[6-[[(2S)-2-[2-(1-adamantyl)ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonyl-hex-1-en-3-yl]amino]-1-oxidanylidene-pentan-2-yl]pentanamide Openeye Name: (2S)-2-[6-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-4-methyl-N-[(1S)-3-methyl-1-[[(1S)-3-methyl-1-[(E)-2-methylsulfonylvinyl]butyl]carbamoyl]butyl]pentanamide CAS Name: (2S)-2-[[6-[[(2S)-2-[[2-(1-adamantyl)-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]pentanamide IUPAC Name: (2S)-2-[6-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]pentanamide Traditional Name: (2S)-2-[6-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoylamino]-N-[(1S)-1-[[(E,1S)-1-isobutyl-3-mesyl-allyl]carbamoyl]-3-methyl-butyl]-4-methyl-valeramide Formula: C47H75N5O8S MolecularWeight: 870.1921

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C=CS(=O)(=O)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CCCCCNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC(C)C[C@@H](/C=C/S(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C47H75N5O8S/c1-30(2)19-37(16-18-61(7,59)60)49-45(57)40(21-32(5)6)52-46(58)39(20-31(3)4)50-42(54)11-9-8-10-17-48-44(56)41(25-33-12-14-38(53)15-13-33)51-43(55)29-47-26-34-22-35(27-47)24-36(23-34)28-47/h12-16,18,30-32,34-37,39-41,53H,8-11,17,19-29H2,1-7H3,(H,48,56)(H,49,57)(H,50,54)(H,51,55)(H,52,58)/b18-16+/t34?,35?,36?,37-,39+,40+,41+,47?/m1/s1