(2S)-2-[[(2S)-4-oxidanyl-4-oxidanylidene-2-[[(2S)-4-oxidanyl-4-oxidanylidene-2-[6-[3-[2-[2-(2-phenylethynyl)cyclohexen-1-yl]ethynyl]phenyl]hex-5-ynoylamino]butanoyl]amino]butanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-4-oxidanyl-4-oxidanylidene-2-[[(2S)-4-oxidanyl-4-oxidanylidene-2-[6-[3-[2-[2-(2-phenylethynyl)cyclohexen-1-yl]ethynyl]phenyl]hex-5-ynoylamino]butanoyl]amino]butanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-4-oxo-2-[6-[3-[2-[2-(2-phenylethynyl)cyclohexen-1-yl]ethynyl]phenyl]hex-5-ynoylamino]butanoyl]amino]-4-oxo-butanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-1,4-dioxo-2-[[1-oxo-6-[3-[2-[2-(2-phenylethynyl)-1-cyclohexenyl]ethynyl]phenyl]hex-5-ynyl]amino]butyl]amino]-1,4-dioxobutyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-4-oxo-2-[6-[3-[2-[2-(2-phenylethynyl)cyclohexen-1-yl]ethynyl]phenyl]hex-5-ynoylamino]butanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-4-hydroxy-2-[[(2S)-4-hydroxy-4-keto-2-[6-[3-[2-[2-(2-phenylethynyl)cyclohexen-1-yl]ethynyl]phenyl]hex-5-ynoylamino]butanoyl]amino]-4-keto-butanoyl]amino]succinic acid Formula: C40H39N3O11 MolecularWeight: 737.75116

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=C(C1)C#CC2=CC=CC=C2)C#CC3=CC(=CC=C3)C#CCCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O

Isomeric SMILES

C1CCC(=C(C1)C#CC2=CC=CC=C2)C#CC3=CC(=CC=C3)C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C40H39N3O11/c44-34(41-31(23-35(45)46)38(51)42-32(24-36(47)48)39(52)43-33(40(53)54)25-37(49)50)17-6-2-5-12-27-13-9-14-28(22-27)19-21-30-16-8-7-15-29(30)20-18-26-10-3-1-4-11-26/h1,3-4,9-11,13-14,22,31-33H,2,6-8,15-17,23-25H2,(H,41,44)(H,42,51)(H,43,52)(H,45,46)(H,47,48)(H,49,50)(H,53,54)/t31-,32-,33-/m0/s1