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

Systemtic Name: (2S)-2-[[(3R)-4-azanyl-3-[[16-[[1-[[(2R)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(3R)-4-amino-3-[[16-[[1-[[(1R)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-phenyl-propyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(3R)-4-amino-3-[[16-[[1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1,16-dioxohexadecyl]amino]-1,4-dioxobutyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(3R)-4-amino-3-[[16-[[1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(3R)-4-amino-3-[[16-[[1-[[(1R)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-phenyl-propyl]amino]-16-keto-hexadecanoyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propionic acid Formula: C54H77N7O9 MolecularWeight: 968.23068

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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(CCC2=CC=CC=C2)NC(=O)CCCCCCCCCCCCCCC(=O)NC(CC(=O)NC(CC3=CC=CC=C3)C(=O)O)C(=O)N

Isomeric SMILES

CCC(C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C(CCC2=CC=CC=C2)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)C(=O)N

InChI

InChI=1S/C54H77N7O9/c1-3-38(2)49(53(68)60-43(50(55)65)35-40-27-19-15-20-28-40)61-52(67)42(34-33-39-25-17-14-18-26-39)57-46(62)31-23-12-10-8-6-4-5-7-9-11-13-24-32-47(63)58-44(51(56)66)37-48(64)59-45(54(69)70)36-41-29-21-16-22-30-41/h14-22,25-30,38,42-45,49H,3-13,23-24,31-37H2,1-2H3,(H2,55,65)(H2,56,66)(H,57,62)(H,58,63)(H,59,64)(H,60,68)(H,61,67)(H,69,70)/t38?,42?,43-,44+,45-,49+/m0/s1