(2S)-2-[[(2R)-2-[[16-[[(2S)-1-[[(1S)-2-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-cyclohexyl-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-3-methylsulfonyl-propanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[16-[[(2S)-1-[[(1S)-2-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-cyclohexyl-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-3-methylsulfonyl-propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[16-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-methylsulfonyl-propanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[16-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,16-dioxohexadecyl]amino]-3-methylsulfonyl-1-oxopropyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[16-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[16-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-1-cyclohexyl-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-16-keto-hexadecanoyl]amino]-3-mesyl-propanoyl]amino]-3-phenyl-propionic acid Formula: C50H76N6O11S MolecularWeight: 969.23704

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(C1CCCCC1)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)NC(CS(=O)(=O)C)C(=O)NC(CC3=CC=CC=C3)C(=O)O)O

Isomeric SMILES

CC([C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CS(=O)(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O

InChI

InChI=1S/C50H76N6O11S/c1-35(57)44(48(62)56-45(38-28-20-15-21-29-38)49(63)53-39(46(51)60)32-36-24-16-13-17-25-36)55-43(59)31-23-12-10-8-6-4-3-5-7-9-11-22-30-42(58)52-41(34-68(2,66)67)47(61)54-40(50(64)65)33-37-26-18-14-19-27-37/h13-14,16-19,24-27,35,38-41,44-45,57H,3-12,15,20-23,28-34H2,1-2H3,(H2,51,60)(H,52,58)(H,53,63)(H,54,61)(H,55,59)(H,56,62)(H,64,65)/t35?,39-,40-,41-,44-,45-/m0/s1