(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[16-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,16-dioxohexadecyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[16-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-keto-hexadecanoyl]amino]-4-(methylthio)butanoyl]amino]-3-phenyl-propionic acid Formula: C49H76N6O9S MolecularWeight: 925.22754

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)NC(CC2=CC=CC=C2)C(=O)O

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C49H76N6O9S/c1-5-34(2)43(47(61)52-39(45(50)59)32-36-24-18-16-19-25-36)55-48(62)44(35(3)56)54-42(58)29-23-15-13-11-9-7-6-8-10-12-14-22-28-41(57)51-38(30-31-65-4)46(60)53-40(49(63)64)33-37-26-20-17-21-27-37/h16-21,24-27,34-35,38-40,43-44,56H,5-15,22-23,28-33H2,1-4H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,55,62)(H,63,64)/t34-,35?,38-,39-,40-,43-,44-/m0/s1