methyl (2S)-2-[2-[[(2S,3S)-3-methyl-2-(pyridin-3-ylcarbonylamino)pentyl]-(phenylmethyl)amino]ethanoylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[2-[[(2S,3S)-3-methyl-2-(pyridin-3-ylcarbonylamino)pentyl]-(phenylmethyl)amino]ethanoylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-(pyridine-3-carbonylamino)pentyl]amino]acetyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[oxo(3-pyridinyl)methyl]amino]pentyl]-(phenylmethyl)amino]-1-oxoethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-(pyridine-3-carbonylamino)pentyl]amino]acetyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[2-[benzyl-[(2S,3S)-3-methyl-2-nicotinamido-pentyl]amino]acetyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C27H38N4O4S MolecularWeight: 514.68002

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(CN(CC1=CC=CC=C1)CC(=O)NC(CCSC)C(=O)OC)NC(=O)C2=CN=CC=C2

Isomeric SMILES

CC[C@H](C)[C@@H](CN(CC1=CC=CC=C1)CC(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)C2=CN=CC=C2

InChI

InChI=1S/C27H38N4O4S/c1-5-20(2)24(30-26(33)22-12-9-14-28-16-22)18-31(17-21-10-7-6-8-11-21)19-25(32)29-23(13-15-36-4)27(34)35-3/h6-12,14,16,20,23-24H,5,13,15,17-19H2,1-4H3,(H,29,32)(H,30,33)/t20-,23-,24+/m0/s1