(2S)-2-acetamido-N-[(1S)-2-[[(2S)-1-azanyl-1-oxidanylidene-3-pyridin-3-yl-propan-2-yl]amino]-1-cyclohexyl-2-oxidanylidene-ethyl]-3-(4-carbamothioylphenyl)propanamide

Systemtic Name: (2S)-2-acetamido-N-[(1S)-2-[[(2S)-1-azanyl-1-oxidanylidene-3-pyridin-3-yl-propan-2-yl]amino]-1-cyclohexyl-2-oxidanylidene-ethyl]-3-(4-carbamothioylphenyl)propanamide Openeye Name: (2S)-2-acetamido-N-[(1S)-2-[[(1S)-2-amino-2-oxo-1-(3-pyridylmethyl)ethyl]amino]-1-cyclohexyl-2-oxo-ethyl]-3-(4-carbamothioylphenyl)propanamide CAS Name: (2S)-2-acetamido-N-[(1S)-2-[[(2S)-1-amino-1-oxo-3-(3-pyridinyl)propan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-(4-carbamothioylphenyl)propanamide IUPAC Name: (2S)-2-acetamido-N-[(1S)-2-[[(2S)-1-amino-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-(4-carbamothioylphenyl)propanamide Traditional Name: (2S)-2-acetamido-N-[(1S)-2-[[(1S)-2-amino-2-keto-1-(3-pyridylmethyl)ethyl]amino]-1-cyclohexyl-2-keto-ethyl]-3-(4-thiocarbamoylphenyl)propionamide Formula: C28H36N6O4S MolecularWeight: 552.68824

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC=C(C=C1)C(=S)N)C(=O)NC(C2CCCCC2)C(=O)NC(CC3=CN=CC=C3)C(=O)N

Isomeric SMILES

CC(=O)N[C@@H](CC1=CC=C(C=C1)C(=S)N)C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H](CC3=CN=CC=C3)C(=O)N

InChI

InChI=1S/C28H36N6O4S/c1-17(35)32-23(14-18-9-11-21(12-10-18)26(30)39)27(37)34-24(20-7-3-2-4-8-20)28(38)33-22(25(29)36)15-19-6-5-13-31-16-19/h5-6,9-13,16,20,22-24H,2-4,7-8,14-15H2,1H3,(H2,29,36)(H2,30,39)(H,32,35)(H,33,38)(H,34,37)/t22-,23-,24-/m0/s1