methyl (2S)-2-[2-[[(2S)-2-[bis(azanyl)methylideneamino]-2-cyclohexyl-ethanoyl]amino]ethanoylamino]-3-[4-(2-phenylethynyl)phenyl]propanoate

Systemtic Name: methyl (2S)-2-[2-[[(2S)-2-[bis(azanyl)methylideneamino]-2-cyclohexyl-ethanoyl]amino]ethanoylamino]-3-[4-(2-phenylethynyl)phenyl]propanoate Openeye Name: methyl (2S)-2-[[2-[[(2S)-2-cyclohexyl-2-guanidino-acetyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate CAS Name: (2S)-2-[[2-[[(2S)-2-cyclohexyl-2-(diaminomethylideneamino)-1-oxoethyl]amino]-1-oxoethyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-[[(2S)-2-cyclohexyl-2-(diaminomethylideneamino)acetyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate Traditional Name: (2S)-2-[[2-[[(2S)-2-cyclohexyl-2-guanidino-acetyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propionic acid methyl ester Formula: C29H35N5O4 MolecularWeight: 517.6193

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)CNC(=O)C(C3CCCCC3)N=C(N)N

Isomeric SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)C#CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](C3CCCCC3)N=C(N)N

InChI

InChI=1S/C29H35N5O4/c1-38-28(37)24(18-22-16-14-21(15-17-22)13-12-20-8-4-2-5-9-20)33-25(35)19-32-27(36)26(34-29(30)31)23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23-24,26H,3,6-7,10-11,18-19H2,1H3,(H,32,36)(H,33,35)(H4,30,31,34)/t24-,26-/m0/s1